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PUBCHEM-ZINC01530300

 MMsINC code: MMs02813295
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C(NCCCC=O)C
InChI:   InChI=1/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.52659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: 0.11329  SlogP: 0.1016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510797  Sterimol/B1: 2.39274  Sterimol/B2: 2.52032  Sterimol/B3: 2.54287
  Sterimol/B4: 3.75737  Sterimol/L: 12.323 
 
 Surface and Volume Properties
  Accessible surface: 333.745  Positive charged surface: 230.074  Negative charged surface: 103.671  Volume: 133.125
  Hydrophobic surface: 213.692  Hydrophilic surface: 120.053
 
 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.