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PUBCHEM-ZINC02511749

 MMsINC code: MMs02891031
Type: Neutral
Formula: C4H5NO2
SMILES:   O1C=CC(N)C1=O
InChI:   InChI=1/C4H5NO2/c5-3-1-2-7-4(3)6/h1-3H,5H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.089 g/mol  logS: -0.43169  SlogP: -0.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124731  Sterimol/B1: 2.54955  Sterimol/B2: 2.70845  Sterimol/B3: 2.75383
  Sterimol/B4: 4.9646  Sterimol/L: 7.90257 
 
 Surface and Volume Properties
  Accessible surface: 249.651  Positive charged surface: 135.534  Negative charged surface: 114.118  Volume: 88.875
  Hydrophobic surface: 96.2702  Hydrophilic surface: 153.3808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.