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KEYORGANICS-ZINC04108838

 MMsINC code: MMs02124254
Type: Neutral
Formula: C5H7NO2
SMILES:   O=C1CCCNC1=O
InChI:   InChI=1/C5H7NO2/c7-4-2-1-3-6-5(4)8/h1-3H2,(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.32699  SlogP: -0.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218618  Sterimol/B1: 2.55758  Sterimol/B2: 2.55759  Sterimol/B3: 3.26334
  Sterimol/B4: 5.73576  Sterimol/L: 7.41097 
 
 Surface and Volume Properties
  Accessible surface: 270.129  Positive charged surface: 177.755  Negative charged surface: 92.3748  Volume: 103.125
  Hydrophobic surface: 143.522  Hydrophilic surface: 126.607
 
 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.