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PUBCHEM-ZINC05762779
MMsINC code: MMs03376167
Type:
Neutral
Formula:
C
2
0
H
3
2
O
6
SMILES:
OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCC(O)C
InChI:
InChI=1/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/b4-2+,12-11+/t14-,15-,16+,17+,19+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=39.6055 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 368.47 g/mol
logS: -1.58587
SlogP: 2.2219
Reactive groups: 0
Topological Properties
Globularity: 0.0430158
Sterimol/B1: 3.03755
Sterimol/B2: 3.74416
Sterimol/B3: 4.74041
Sterimol/B4: 8.24732
Sterimol/L: 20.4596
Surface and Volume Properties
Accessible surface: 725.797
Positive charged surface: 521.443
Negative charged surface: 204.354
Volume: 371.375
Hydrophobic surface: 418.485
Hydrophilic surface: 307.312
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03376168
PUBCHEM-ZINC05762779