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PUBCHEM-ZINC06037357

 MMsINC code: MMs03507392
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1C)CC3)C)C
InChI:   InChI=1/C21H34O2/c1-13-11-15(22)12-14-5-6-16-17-8-10-20(3,23)19(17,2)9-7-18(16)21(13,14)4/h13-14,16-18,23H,5-12H2,1-4H3/t13-,14-,16-,17-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.38904  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165458  Sterimol/B1: 1.97059  Sterimol/B2: 2.39823  Sterimol/B3: 5.50554
  Sterimol/B4: 6.28911  Sterimol/L: 14.443 
 
 Surface and Volume Properties
  Accessible surface: 512.838  Positive charged surface: 360.074  Negative charged surface: 152.764  Volume: 330.625
  Hydrophobic surface: 379.323  Hydrophilic surface: 133.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.