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PUBCHEM-ZINC04533462

 MMsINC code: MMs03130702
Type: Neutral
Formula: C5H7NO3
SMILES:   O1CCN(C(=O)C)C1=O
InChI:   InChI=1/C5H7NO3/c1-4(7)6-2-3-9-5(6)8/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.324131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: -0.27745  SlogP: -0.0149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752131  Sterimol/B1: 2.38051  Sterimol/B2: 2.38479  Sterimol/B3: 3.65763
  Sterimol/B4: 3.78536  Sterimol/L: 9.24533 
 
 Surface and Volume Properties
  Accessible surface: 281.834  Positive charged surface: 192.009  Negative charged surface: 89.8249  Volume: 113.25
  Hydrophobic surface: 180.487  Hydrophilic surface: 101.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.