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PUBCHEM-ZINC05996757

 MMsINC code: MMs03480769
Type: Neutral
Formula: C6H7O4-
SMILES:   O(C(=O)\[C-]=C\C(OC)=O)C
InChI:   InChI=1/C6H7O4/c1-9-5(7)3-4-6(8)10-2/h3H,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.118 g/mol  logS: -0.99671  SlogP: -0.30821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159816  Sterimol/B1: 2.37502  Sterimol/B2: 2.37537  Sterimol/B3: 2.96791
  Sterimol/B4: 3.17977  Sterimol/L: 13.0359 
 
 Surface and Volume Properties
  Accessible surface: 342.661  Positive charged surface: 228.692  Negative charged surface: 113.969  Volume: 132.875
  Hydrophobic surface: 200.385  Hydrophilic surface: 142.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.