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NCID-ZINC02028498

 MMsINC code: MMs02378356
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1CCN(C1)C
InChI:   InChI=1/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.67758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.40864  SlogP: 0.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119745  Sterimol/B1: 2.49501  Sterimol/B2: 2.66323  Sterimol/B3: 3.04093
  Sterimol/B4: 4.5772  Sterimol/L: 10.0372 
 
 Surface and Volume Properties
  Accessible surface: 308.452  Positive charged surface: 249.393  Negative charged surface: 59.0588  Volume: 128.375
  Hydrophobic surface: 212.452  Hydrophilic surface: 96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.