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PUBCHEM-ZINC06032108

 MMsINC code: MMs03504784
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)(CC1)C)=CC3)C
InChI:   InChI=1/C20H32O2/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21)20(15,3)9-8-16(14)19/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15-,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)=128.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -3.94394  SlogP: 4.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122823  Sterimol/B1: 2.21608  Sterimol/B2: 3.50994  Sterimol/B3: 4.87786
  Sterimol/B4: 4.89075  Sterimol/L: 14.844 
 
 Surface and Volume Properties
  Accessible surface: 507.304  Positive charged surface: 381.983  Negative charged surface: 125.32  Volume: 321
  Hydrophobic surface: 371.438  Hydrophilic surface: 135.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.