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PUBCHEM-ZINC04098284

 MMsINC code: MMs03090910
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)=80.0727 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: 0.147458  Sterimol/B1: 2.37403  Sterimol/B2: 3.08408  Sterimol/B3: 4.0053
  Sterimol/B4: 7.52735  Sterimol/L: 13.2475 
 
 Surface and Volume Properties
  Accessible surface: 449.942  Positive charged surface: 303.271  Negative charged surface: 146.671  Volume: 254.25
  Hydrophobic surface: 304.335  Hydrophilic surface: 145.607
 
 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.