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PUBCHEM-ZINC06361201

 MMsINC code: MMs03686776
Type: Tautomer
Formula: C5H9NO2
SMILES:   OC(=O)/C(=N\C)/CC
InChI:   InChI=1/C5H9NO2/c1-3-4(6-2)5(7)8/h3H2,1-2H3,(H,7,8)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.22163  SlogP: 0.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072024  Sterimol/B1: 2.37477  Sterimol/B2: 2.37572  Sterimol/B3: 3.48953
  Sterimol/B4: 4.70684  Sterimol/L: 9.24122 
 
 Surface and Volume Properties
  Accessible surface: 291.743  Positive charged surface: 225.538  Negative charged surface: 66.2045  Volume: 115.125
  Hydrophobic surface: 175.165  Hydrophilic surface: 116.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03686775
PUBCHEM-ZINC06361201