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PUBCHEM-ZINC03651034

 MMsINC code: MMs03034027
Type: Neutral
Formula: C3H5NO2
SMILES:   O1NC(=O)CC1
InChI:   InChI=1/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.94046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.078 g/mol  logS: -0.04843  SlogP: -0.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183866  Sterimol/B1: 2.18115  Sterimol/B2: 2.47085  Sterimol/B3: 2.71249
  Sterimol/B4: 4.07528  Sterimol/L: 7.17947 
 
 Surface and Volume Properties
  Accessible surface: 227.233  Positive charged surface: 149.285  Negative charged surface: 77.9473  Volume: 77.75
  Hydrophobic surface: 112.083  Hydrophilic surface: 115.15
 
 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.