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ASINEX-ZINC01596841

 MMsINC code: MMs00255400
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)CN(CC)CC
InChI:   InChI=1/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.13869  SlogP: 0.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184179  Sterimol/B1: 2.0881  Sterimol/B2: 2.55181  Sterimol/B3: 3.42326
  Sterimol/B4: 6.67467  Sterimol/L: 9.43392 
 
 Surface and Volume Properties
  Accessible surface: 328.213  Positive charged surface: 236.281  Negative charged surface: 91.9312  Volume: 138.125
  Hydrophobic surface: 189.098  Hydrophilic surface: 139.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.