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PUBCHEM-ZINC05133473

 MMsINC code: MMs03208387
Type: Neutral
Formula: C8H12O
SMILES:   O=CC(C1CC1)C1CC1
InChI:   InChI=1/C8H12O/c9-5-8(6-1-2-6)7-3-4-7/h5-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.89079  SlogP: 1.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208248  Sterimol/B1: 2.60454  Sterimol/B2: 2.72669  Sterimol/B3: 3.3779
  Sterimol/B4: 5.70543  Sterimol/L: 9.78701 
 
 Surface and Volume Properties
  Accessible surface: 326.037  Positive charged surface: 218.67  Negative charged surface: 107.367  Volume: 142.5
  Hydrophobic surface: 205.222  Hydrophilic surface: 120.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.