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PUBCHEM-ZINC05820279

 MMsINC code: MMs03399292
Type: Neutral
Formula: C9H17NO2
SMILES:   O1CCN(CCCCCC)C1=O
InChI:   InChI=1/C9H17NO2/c1-2-3-4-5-6-10-7-8-12-9(10)11/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.907004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.95742  SlogP: 2.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716712  Sterimol/B1: 2.62199  Sterimol/B2: 2.796  Sterimol/B3: 3.62523
  Sterimol/B4: 4.26858  Sterimol/L: 14.2556 
 
 Surface and Volume Properties
  Accessible surface: 403.554  Positive charged surface: 317.867  Negative charged surface: 85.6865  Volume: 183.875
  Hydrophobic surface: 315.824  Hydrophilic surface: 87.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.