
  Mrv0541 08141218052D          

 26 25  0  0  0  0            999 V2000
    4.7759    3.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4799    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568    2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915    1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    3.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5497    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5870    2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267    2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684    2.0165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  2  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001548

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)

> <INCHI_KEY>
NPAZKTOOMVQLIH-UHFFFAOYSA-N

> <FORMULA>
C17H36NO7P

> <MOLECULAR_WEIGHT>
397.444

> <EXACT_MASS>
397.222939023

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.84991469356734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-(dodecanoyloxy)-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7515867953270103

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
99.00849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-(dodecanoyloxy)-3-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
