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PUBCHEM-ZINC05133436

 MMsINC code: MMs03208356
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CNC1CCC1
InChI:   InChI=1/C6H11NO2/c8-6(9)4-7-5-2-1-3-5/h5,7H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.10747  SlogP: 0.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103151  Sterimol/B1: 3.01609  Sterimol/B2: 3.03088  Sterimol/B3: 3.31545
  Sterimol/B4: 3.3226  Sterimol/L: 11.2535 
 
 Surface and Volume Properties
  Accessible surface: 324.837  Positive charged surface: 102.655  Negative charged surface: 54.7681  Volume: 131.875
  Hydrophobic surface: 205.5  Hydrophilic surface: 119.337
 
 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.