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PUBCHEM-ZINC06030871

 MMsINC code: MMs03503379
Type: Neutral
Formula: C7H13NO
SMILES:   O=CN1CC(CCC1)C
InChI:   InChI=1/C7H13NO/c1-7-3-2-4-8(5-7)6-9/h6-7H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.16911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.50932  SlogP: 0.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175887  Sterimol/B1: 2.88782  Sterimol/B2: 3.0299  Sterimol/B3: 3.391
  Sterimol/B4: 4.79188  Sterimol/L: 9.78219 
 
 Surface and Volume Properties
  Accessible surface: 315.053  Positive charged surface: 249.065  Negative charged surface: 65.9883  Volume: 138.375
  Hydrophobic surface: 233.972  Hydrophilic surface: 81.081
 
 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.