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PUBCHEM-ZINC04528710

 MMsINC code: MMs03128805
Type: Neutral
Formula: C4H7NO2
SMILES:   O1CCN(C)C1=O
InChI:   InChI=1/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.40959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: 0.11722  SlogP: 0.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12437  Sterimol/B1: 2.38519  Sterimol/B2: 2.51283  Sterimol/B3: 2.68121
  Sterimol/B4: 4.34932  Sterimol/L: 7.93209 
 
 Surface and Volume Properties
  Accessible surface: 256.974  Positive charged surface: 209.594  Negative charged surface: 47.3795  Volume: 97.25
  Hydrophobic surface: 187.598  Hydrophilic surface: 69.376
 
 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.