Mrv1718010311712182D          

 20 20  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06966

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCP(O)(=O)OC[C@@H](C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1

> <INCHI_KEY>
MMTDYBZZRYOMFD-HNNXBMFYSA-N

> <FORMULA>
C16H27O3P

> <MOLECULAR_WEIGHT>
298.3575

> <EXACT_MASS>
298.169781242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.62287633510904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl[(2S)-2-methyl-3-phenylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.271774957333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95662822203492

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.29990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl((2S)-2-methyl-3-phenylpropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexylphosphonic acid (S)-2-methyl-3-phenylpropyl ester

$$$$