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PUBCHEM-ZINC05566684

 MMsINC code: MMs03308743
Type: Neutral
Formula: C7H12O
SMILES:   OC1CCCC=CC1
InChI:   InChI=1/C7H12O/c8-7-5-3-1-2-4-6-7/h1,3,7-8H,2,4-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.52349  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245141  Sterimol/B1: 2.54516  Sterimol/B2: 2.6331  Sterimol/B3: 3.35479
  Sterimol/B4: 5.33201  Sterimol/L: 8.86285 
 
 Surface and Volume Properties
  Accessible surface: 290.628  Positive charged surface: 209.676  Negative charged surface: 80.9524  Volume: 126.25
  Hydrophobic surface: 213.365  Hydrophilic surface: 77.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.