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NCID-ZINC04528633

 MMsINC code: MMs02389795
Type: Neutral
Formula: C7H12O
SMILES:   OC1C=C(CCC1)C
InChI:   InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.22337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.97197  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15606  Sterimol/B1: 2.86432  Sterimol/B2: 2.92691  Sterimol/B3: 3.59928
  Sterimol/B4: 4.52889  Sterimol/L: 8.70597 
 
 Surface and Volume Properties
  Accessible surface: 300.833  Positive charged surface: 218.936  Negative charged surface: 81.8972  Volume: 126.25
  Hydrophobic surface: 233.99  Hydrophilic surface: 66.843
 
 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.