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NCID-ZINC05955767

 MMsINC code: MMs02513208
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)=135.977 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: 0.276199  Sterimol/B1: 2.06308  Sterimol/B2: 3.188  Sterimol/B3: 5.20966
  Sterimol/B4: 6.85184  Sterimol/L: 13.2576 
 
 Surface and Volume Properties
  Accessible surface: 487.126  Positive charged surface: 319.852  Negative charged surface: 167.274  Volume: 314.625
  Hydrophobic surface: 339.345  Hydrophilic surface: 147.781
 
 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.