Mrv1533004171504092D
14 14 0 0 0 0 999 V2000
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
3 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005467
> <DATABASE_NAME>
MIME
> <SMILES>
CCC1=C(CO)C(=O)C(C)(O)C(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-4-8-7(5-11)9(12)10(3,13)6(2)14-8/h6,11,13H,4-5H2,1-3H3
> <INCHI_KEY>
HKKSFASXHWFMMU-UHFFFAOYSA-N
> <FORMULA>
C10H16O4
> <MOLECULAR_WEIGHT>
200.234
> <EXACT_MASS>
200.104858995
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
21.033574457553655
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-ethyl-3-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-3,4-dihydro-2H-pyran-4-one
> <ALOGPS_LOGP>
0.34
> <JCHEM_LOGP>
0.1671530470000003
> <ALOGPS_LOGS>
-0.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.874523459331183
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.281925902170732
> <JCHEM_PKA_STRONGEST_BASIC>
-2.859890933838117
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
52.6569
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.74e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-2H-pyran-4-one
> <JCHEM_VEBER_RULE>
0
$$$$