Mrv1652305152101082D
18 18 0 0 1 0 999 V2000
-0.4790 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -0.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 1.4888 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 0 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
12 10 2 0 0 0 0
13 10 1 0 0 0 0
14 8 1 0 0 0 0
14 9 1 0 0 0 0
6 15 1 6 0 0 0
7 16 1 1 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005599
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(O)CC1([H])CCC([H])(O1)[C@]([H])(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7-,8?,9?/m0/s1
> <INCHI_KEY>
IVOODSRSVJPWLY-MSIFESELSA-N
> <FORMULA>
C10H18O4
> <MOLECULAR_WEIGHT>
202.25
> <EXACT_MASS>
202.12050906
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
21.705502167567477
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
0.6942961163333331
> <ALOGPS_LOGS>
-0.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.579931790193697
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.510006513658943
> <JCHEM_PKA_STRONGEST_BASIC>
-2.5451382151110797
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
50.828900000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{5-[(2S)-2-hydroxypropyl]oxolan-2-yl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$