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PUBCHEM-ZINC05167194

 MMsINC code: MMs03219449
Type: Neutral
Formula: C21H30O2
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(=O)C)C3(CCC\2)C)\C(CC1)=C
InChI:   InChI=1/C21H30O2/c1-14-6-9-18(23)13-17(14)8-7-16-5-4-12-21(3)19(15(2)22)10-11-20(16)21/h7-8,18-20,23H,1,4-6,9-13H2,2-3H3/b16-7-,17-8+/t18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.97659  SlogP: 4.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720754  Sterimol/B1: 3.22198  Sterimol/B2: 3.28074  Sterimol/B3: 4.16733
  Sterimol/B4: 7.05929  Sterimol/L: 15.854 
 
 Surface and Volume Properties
  Accessible surface: 566.939  Positive charged surface: 394.996  Negative charged surface: 171.943  Volume: 333.875
  Hydrophobic surface: 447.7  Hydrophilic surface: 119.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.