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PUBCHEM-ZINC05828219

 MMsINC code: MMs03403773
Type: Neutral
Formula: C4H6NO4-
SMILES:   OC(=O)C[N-]CC(O)=O
InChI:   InChI=1/C4H6NO4/c6-3(7)1-5-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.095 g/mol  logS: 0.62645  SlogP: -0.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032715  Sterimol/B1: 2.11524  Sterimol/B2: 2.37496  Sterimol/B3: 2.37544
  Sterimol/B4: 3.83348  Sterimol/L: 11.4281 
 
 Surface and Volume Properties
  Accessible surface: 301.138  Positive charged surface: 170.241  Negative charged surface: 130.897  Volume: 110
  Hydrophobic surface: 83.9624  Hydrophilic surface: 217.1756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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.