Mrv1909 02142001462D          

 17 16  0  0  0  0            999 V2000
   -1.4289   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02767

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
ATRNZOYKSNPPBF-CYBMUJFWSA-N

> <FORMULA>
C14H28O3

> <MOLECULAR_WEIGHT>
244.3703

> <EXACT_MASS>
244.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015662440160008643

> <JCHEM_AVERAGE_POLARIZABILITY>
30.856556396012678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxytetradecanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.136634380666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02767

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-3-hydroxytetradecanoic acid

> <SYNONYMS>
(−)-3-hydroxymyristic acid; (3R)-hydroxymyristic acid; (R)-(-)-3-Hydroxytetradecanoic acid; (R)-(−)-3-hydroxytetradecanoic acid; (R)-3-Hydroxymyristic acid; (R)-3-Hydroxytetradecanoic acid; D-(-)-beta-Hydroxymyristic acid; D-(−)-β-hydroxymyristic acid; β-hydroxymyristic acid; β-hydroxytetradecanoic acid

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