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PUBCHEM-ZINC00394259

 MMsINC code: MMs02672684
Type: Neutral
Formula: C8H15NO
SMILES:   O=CN1C(CCCC1C)C
InChI:   InChI=1/C8H15NO/c1-7-4-3-5-8(2)9(7)6-10/h6-8H,3-5H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.96197  SlogP: 1.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171932  Sterimol/B1: 2.87063  Sterimol/B2: 3.02244  Sterimol/B3: 3.50151
  Sterimol/B4: 5.3634  Sterimol/L: 9.69496 
 
 Surface and Volume Properties
  Accessible surface: 326.244  Positive charged surface: 250.841  Negative charged surface: 75.4031  Volume: 155
  Hydrophobic surface: 246.011  Hydrophilic surface: 80.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.