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PUBCHEM-ZINC05978218
MMsINC code: MMs03473566
Type:
Ionized
Formula:
C
2
0
H
3
3
O
5
-
SMILES:
OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)[O-]
InChI:
InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16-,17-,18+,19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=30.7767 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 353.479 g/mol
logS: -3.29679
SlogP: 1.7082
Reactive groups: 0
Topological Properties
Globularity: 0.0641148
Sterimol/B1: 3.73888
Sterimol/B2: 4.06817
Sterimol/B3: 5.19647
Sterimol/B4: 7.7671
Sterimol/L: 19.5136
Surface and Volume Properties
Accessible surface: 702.964
Positive charged surface: 500.031
Negative charged surface: 202.933
Volume: 370.25
Hydrophobic surface: 450.863
Hydrophilic surface: 252.101
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 2
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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Parent related molecule:
MMs03473565
PUBCHEM-ZINC05978218