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PUBCHEM-ZINC05973269

 MMsINC code: MMs03468779
Type: Neutral
Formula: C20H30O4
SMILES:   O=C1CC=C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
InChI:   InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4+,14-12+/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.892  SlogP: 4.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710584  Sterimol/B1: 2.59822  Sterimol/B2: 4.23209  Sterimol/B3: 4.69282
  Sterimol/B4: 10.1308  Sterimol/L: 16.3444 
 
 Surface and Volume Properties
  Accessible surface: 678.181  Positive charged surface: 475.293  Negative charged surface: 202.888  Volume: 352.75
  Hydrophobic surface: 443.227  Hydrophilic surface: 234.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03468780
PUBCHEM-ZINC05973269