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ACROSORGANICS-ZINC00895145

 MMsINC code: MMs00008138
Type: Neutral
Formula: C7H12O
SMILES:   O=CC1CCCCC1
InChI:   InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.21739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.47761  SlogP: 1.7656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244582  Sterimol/B1: 2.57346  Sterimol/B2: 3.23063  Sterimol/B3: 3.6242
  Sterimol/B4: 3.62434  Sterimol/L: 9.45263 
 
 Surface and Volume Properties
  Accessible surface: 295.852  Positive charged surface: 219.438  Negative charged surface: 76.4141  Volume: 126.625
  Hydrophobic surface: 238.504  Hydrophilic surface: 57.348
 
 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.