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PUBCHEM-ZINC03874581

 MMsINC code: MMs03082466
Type: Neutral
Formula: C20H30O2
SMILES:   OC1C2(C(CC1CC)C1C(C3C(=CC(=O)CC3)CC1)CC2)C
InChI:   InChI=1/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15+,16+,17-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.66584  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158656  Sterimol/B1: 2.48273  Sterimol/B2: 3.53612  Sterimol/B3: 4.02751
  Sterimol/B4: 7.19935  Sterimol/L: 14.0325 
 
 Surface and Volume Properties
  Accessible surface: 512.282  Positive charged surface: 379.695  Negative charged surface: 132.587  Volume: 315.25
  Hydrophobic surface: 401.87  Hydrophilic surface: 110.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.