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PUBCHEM-ZINC04204051

 MMsINC code: MMs03099963
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CCC1CCNCC1
InChI:   InChI=1/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.98554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.06572  SlogP: 0.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994526  Sterimol/B1: 2.42527  Sterimol/B2: 2.82876  Sterimol/B3: 3.0125
  Sterimol/B4: 5.22028  Sterimol/L: 11.79 
 
 Surface and Volume Properties
  Accessible surface: 357.843  Positive charged surface: 280.691  Negative charged surface: 77.1517  Volume: 161.875
  Hydrophobic surface: 228.917  Hydrophilic surface: 128.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.