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PUBCHEM-ZINC05523717

 MMsINC code: MMs03296852
Type: Neutral
Formula: C20H32O3
SMILES:   O=C1CCC(C\C=C\CCCCC)C1C\C=C\CCCC(O)=O
InChI:   InChI=1/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,17-18H,2-5,8,11-16H2,1H3,(H,22,23)/b9-6+,10-7+/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -4.98655  SlogP: 5.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517878  Sterimol/B1: 2.70632  Sterimol/B2: 2.99128  Sterimol/B3: 4.76928
  Sterimol/B4: 8.53732  Sterimol/L: 21.0012 
 
 Surface and Volume Properties
  Accessible surface: 688.228  Positive charged surface: 491.031  Negative charged surface: 197.197  Volume: 354.625
  Hydrophobic surface: 492.001  Hydrophilic surface: 196.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03296853
PUBCHEM-ZINC05523717