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PUBCHEM-ZINC02004023

 MMsINC code: MMs02845115
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C(N(C(=O)C)CC)C
InChI:   InChI=1/C6H11NO2/c1-4-7(5(2)8)6(3)9/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.38636  SlogP: 0.4013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152833  Sterimol/B1: 2.13461  Sterimol/B2: 2.50058  Sterimol/B3: 3.29379
  Sterimol/B4: 5.89737  Sterimol/L: 9.13227 
 
 Surface and Volume Properties
  Accessible surface: 308.346  Positive charged surface: 192.747  Negative charged surface: 115.6  Volume: 132.5
  Hydrophobic surface: 209.414  Hydrophilic surface: 98.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.