Mrv1909 03172017382D          

 12 12  0  0  0  0            999 V2000
    1.0717    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07673

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
MCIIDRLDHRQKPH-QMMMGPOBSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.744198615774472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.78134064583213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.5985490486666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.758396487484836

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.5411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deamino-methyl-phenylalanine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-Methyl-3-phenylpropanoic acid

> <SYNONYMS>
(S)-2-Benzylpropanoic acid; Deamino-methyl-phenylalanine

$$$$