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PUBCHEM-ZINC05757612

 MMsINC code: MMs03372693
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CC2(C3CC(=O)C=C(C)C3(CCC2CC1(C=C)C)C)C
InChI:   InChI=1/C20H30O2/c1-6-18(3)11-14-7-8-19(4)13(2)9-15(21)10-16(19)20(14,5)12-17(18)22/h6,9,14,16-17,22H,1,7-8,10-12H2,2-5H3/t14-,16+,17-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.72873  SlogP: 4.2913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.364966  Sterimol/B1: 2.59766  Sterimol/B2: 4.53799  Sterimol/B3: 5.21495
  Sterimol/B4: 6.40807  Sterimol/L: 12.4805 
 
 Surface and Volume Properties
  Accessible surface: 493.762  Positive charged surface: 316.08  Negative charged surface: 177.681  Volume: 316.25
  Hydrophobic surface: 348.24  Hydrophilic surface: 145.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.