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NCID-ZINC04792122

 MMsINC code: MMs02406459
Type: Neutral
Formula: C6H11NO2
SMILES:   O1CCN(C(C)C)C1=O
InChI:   InChI=1/C6H11NO2/c1-5(2)7-3-4-9-6(7)8/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.91763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.5372  SlogP: 0.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259289  Sterimol/B1: 2.38005  Sterimol/B2: 3.09747  Sterimol/B3: 3.9262
  Sterimol/B4: 4.86873  Sterimol/L: 9.07105 
 
 Surface and Volume Properties
  Accessible surface: 306.541  Positive charged surface: 227.72  Negative charged surface: 78.8206  Volume: 131.5
  Hydrophobic surface: 210.635  Hydrophilic surface: 95.906
 
 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.