Mrv1652305152110482D
18 18 0 0 1 0 999 V2000
2.8077 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 -1.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1133 1.0053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2691 -0.4441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8566 1.3632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0703 0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -0.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 2.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 0.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 -0.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -1.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 1.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 1.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 1 1 0 0 0 0
6 5 1 0 0 0 0
7 2 1 6 0 0 0
8 3 1 0 0 0 0
8 5 1 1 0 0 0
9 4 1 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
6 11 1 6 0 0 0
9 12 1 1 0 0 0
13 10 2 0 0 0 0
14 8 1 0 0 0 0
14 10 1 0 0 0 0
6 15 1 6 0 0 0
7 16 1 1 0 0 0
8 17 1 6 0 0 0
9 18 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018646
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(O)C[C@]1([H])CC[C@]([H])(O)[C@@]([H])(C)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1
> <INCHI_KEY>
FZPDDULMNZBINH-KZVJFYERSA-N
> <FORMULA>
C10H18O4
> <MOLECULAR_WEIGHT>
202.25
> <EXACT_MASS>
202.12050906
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
21.465655557277174
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one
> <ALOGPS_LOGP>
0.16
> <JCHEM_LOGP>
0.19706366866666641
> <ALOGPS_LOGS>
-0.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.632752574240758
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.646138581573513
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5456214964159694
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
50.846799999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$