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PUBCHEM-ZINC02384738

 MMsINC code: MMs02886411
Type: Neutral
Formula: C4H7NO3
SMILES:   O(C(=O)CNC=O)C
InChI:   InChI=1/C4H7NO3/c1-8-4(7)2-5-3-6/h3H,2H2,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.104 g/mol  logS: -0.06756  SlogP: -1.0946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353916  Sterimol/B1: 2.37492  Sterimol/B2: 2.3755  Sterimol/B3: 2.78712
  Sterimol/B4: 3.02615  Sterimol/L: 10.617 
 
 Surface and Volume Properties
  Accessible surface: 288.953  Positive charged surface: 223.39  Negative charged surface: 65.563  Volume: 106.875
  Hydrophobic surface: 150.42  Hydrophilic surface: 138.533
 
 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.