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PUBCHEM-ZINC02046898

 MMsINC code: MMs02865173
Type: Neutral
Formula: C7H15NO
SMILES:   OCNC1CCCCC1
InChI:   InChI=1/C7H15NO/c9-6-8-7-4-2-1-3-5-7/h7-9H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.33158  SlogP: 0.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147383  Sterimol/B1: 2.81733  Sterimol/B2: 3.06977  Sterimol/B3: 3.45047
  Sterimol/B4: 4.3556  Sterimol/L: 10.1604 
 
 Surface and Volume Properties
  Accessible surface: 326.848  Positive charged surface: 270.068  Negative charged surface: 56.78  Volume: 144.625
  Hydrophobic surface: 246.448  Hydrophilic surface: 80.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.