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PUBCHEM-ZINC05134531

 MMsINC code: MMs03209511
Type: Neutral
Formula: C8H12O
SMILES:   O=C1CC2CC(C1)CC2
InChI:   InChI=1/C8H12O/c9-8-4-6-1-2-7(3-6)5-8/h6-7H,1-5H2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.68173  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.737307  Sterimol/B1: 2.67119  Sterimol/B2: 3.77112  Sterimol/B3: 3.89091
  Sterimol/B4: 4.40077  Sterimol/L: 7.6677 
 
 Surface and Volume Properties
  Accessible surface: 293.321  Positive charged surface: 209.499  Negative charged surface: 83.8222  Volume: 132.25
  Hydrophobic surface: 254.307  Hydrophilic surface: 39.014
 
 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.