Mrv0541 02231216592D          

 10  9  0  0  1  0            999 V2000
    4.3164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DB03518

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@](O)(CCO)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.144166132828989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.06573384

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H11O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,5-dihydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.0933795586666666

> <ALOGPS_LOGS>
0.48

> <JCHEM_MASS>
147.1491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.950224499840974

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3846810662930205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413404454395632

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
45.3485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-mevalonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Mevalonate

$$$$