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PUBCHEM-ZINC05762511

 MMsINC code: MMs03375882
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2CC(CC2(C)C)C1
InChI:   InChI=1/C9H14O/c1-9(2)5-6-3-7(9)8(10)4-6/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.8835  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450044  Sterimol/B1: 2.2326  Sterimol/B2: 3.28949  Sterimol/B3: 3.82046
  Sterimol/B4: 5.25209  Sterimol/L: 8.75451 
 
 Surface and Volume Properties
  Accessible surface: 318.306  Positive charged surface: 213.978  Negative charged surface: 104.328  Volume: 151.875
  Hydrophobic surface: 243.814  Hydrophilic surface: 74.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.