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NCID-ZINC03973334

 MMsINC code: MMs02382427
Type: Neutral
Formula: C20H24O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C(C3)=C)C
InChI:   InChI=1/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -5.08444  SlogP: 4.0295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15573  Sterimol/B1: 2.23059  Sterimol/B2: 3.62141  Sterimol/B3: 4.69873
  Sterimol/B4: 6.1921  Sterimol/L: 13.8777 
 
 Surface and Volume Properties
  Accessible surface: 492.174  Positive charged surface: 298.106  Negative charged surface: 194.068  Volume: 298.625
  Hydrophobic surface: 340.353  Hydrophilic surface: 151.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.