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ACROSORGANICS-ZINC01636233

 MMsINC code: MMs00010027
Type: Neutral
Formula: C8H12O
SMILES:   O=C1C2CC(CC1)CC2
InChI:   InChI=1/C8H12O/c9-8-4-2-6-1-3-7(8)5-6/h6-7H,1-5H2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.36828  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.6595  Sterimol/B1: 2.43792  Sterimol/B2: 2.61551  Sterimol/B3: 4.4974
  Sterimol/B4: 5.42836  Sterimol/L: 7.96367 
 
 Surface and Volume Properties
  Accessible surface: 296.287  Positive charged surface: 208.882  Negative charged surface: 87.4057  Volume: 132.75
  Hydrophobic surface: 253.528  Hydrophilic surface: 42.759
 
 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.