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NCID-ZINC02162286

 MMsINC code: MMs02380142
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CCCC1CC
InChI:   InChI=1/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.9551  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162727  Sterimol/B1: 2.91464  Sterimol/B2: 3.01118  Sterimol/B3: 3.63146
  Sterimol/B4: 3.79318  Sterimol/L: 9.47467 
 
 Surface and Volume Properties
  Accessible surface: 299.547  Positive charged surface: 217.229  Negative charged surface: 82.3186  Volume: 127.5
  Hydrophobic surface: 241.215  Hydrophilic surface: 58.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.