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PUBCHEM-ZINC05566683

 MMsINC code: MMs03308742
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0229 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: 0.245151  Sterimol/B1: 2.54464  Sterimol/B2: 2.63396  Sterimol/B3: 3.35532
  Sterimol/B4: 5.33177  Sterimol/L: 8.86308 
 
 Surface and Volume Properties
  Accessible surface: 292.082  Positive charged surface: 210.268  Negative charged surface: 81.8147  Volume: 126.375
  Hydrophobic surface: 214.85  Hydrophilic surface: 77.232
 
 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.