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PUBCHEM-ZINC05768195

 MMsINC code: MMs03380731
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C(NC(=O)CC)CC
InChI:   InChI=1/C6H11NO2/c1-3-5(8)7-6(9)4-2/h3-4H2,1-2H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.78211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.56868  SlogP: 0.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389097  Sterimol/B1: 2.37479  Sterimol/B2: 2.3757  Sterimol/B3: 2.71728
  Sterimol/B4: 3.19192  Sterimol/L: 12.1283 
 
 Surface and Volume Properties
  Accessible surface: 331.082  Positive charged surface: 234.748  Negative charged surface: 96.3341  Volume: 135
  Hydrophobic surface: 206.62  Hydrophilic surface: 124.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.