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PUBCHEM-ZINC05975845

 MMsINC code: MMs03471323
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)CNCC1CC1
InChI:   InChI=1/C6H11NO2/c8-6(9)4-7-3-5-1-2-5/h5,7H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.01797  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811731  Sterimol/B1: 2.15813  Sterimol/B2: 2.5726  Sterimol/B3: 3.57335
  Sterimol/B4: 3.65787  Sterimol/L: 11.7212 
 
 Surface and Volume Properties
  Accessible surface: 334.467  Positive charged surface: 231.287  Negative charged surface: 103.18  Volume: 133
  Hydrophobic surface: 168.239  Hydrophilic surface: 166.228
 
 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.