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PHARMEK-ZINC04369791

 MMsINC code: MMs02624803
Type: Neutral
Formula: C20H34O
SMILES:   OC1(CCC2C(CCCC2(C)C)(C)C1CCC(C=C)=C)C
InChI:   InChI=1/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -7.2184  SlogP: 5.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171585  Sterimol/B1: 2.52279  Sterimol/B2: 4.65574  Sterimol/B3: 4.72433
  Sterimol/B4: 5.98357  Sterimol/L: 14.0131 
 
 Surface and Volume Properties
  Accessible surface: 517.498  Positive charged surface: 342.687  Negative charged surface: 174.812  Volume: 329.875
  Hydrophobic surface: 366.596  Hydrophilic surface: 150.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.