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PUBCHEM-ZINC06031355

 MMsINC code: MMs03503908
Type: Neutral
Formula: C15H24O2
SMILES:   OC1CC(C=O)C2(CC(CC2)C(C)=C)C(C1)C
InChI:   InChI=1/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.61525  SlogP: 2.9549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294246  Sterimol/B1: 2.39781  Sterimol/B2: 3.49256  Sterimol/B3: 4.27078
  Sterimol/B4: 7.48042  Sterimol/L: 11.8887 
 
 Surface and Volume Properties
  Accessible surface: 445.241  Positive charged surface: 297.233  Negative charged surface: 148.008  Volume: 251.25
  Hydrophobic surface: 297.228  Hydrophilic surface: 148.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.