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PUBCHEM-ZINC06481730

 MMsINC code: MMs03758096
Type: Neutral
Formula: C15H24O2
SMILES:   OC1CC(O)C2=CCC(CC2(C)C1C)C(C)=C
InChI:   InChI=1/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11+,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.10961  SlogP: 2.6668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316069  Sterimol/B1: 1.9797  Sterimol/B2: 3.8  Sterimol/B3: 4.01919
  Sterimol/B4: 6.82993  Sterimol/L: 11.5241 
 
 Surface and Volume Properties
  Accessible surface: 426.532  Positive charged surface: 311.872  Negative charged surface: 114.66  Volume: 249.375
  Hydrophobic surface: 292.852  Hydrophilic surface: 133.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.