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PUBCHEM-ZINC03870063

 MMsINC code: MMs03079196
Type: Ionized
Formula: C7H6O6-2
SMILES:   O(C(=O)/C(=C/C(=O)[O-])/CC(=O)[O-])C
InChI:   InChI=1/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.119 g/mol  logS: -0.90862  SlogP: -3.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152  Sterimol/B1: 2.7482  Sterimol/B2: 3.47468  Sterimol/B3: 4.75067
  Sterimol/B4: 4.85872  Sterimol/L: 9.11633 
 
 Surface and Volume Properties
  Accessible surface: 350.898  Positive charged surface: 168.498  Negative charged surface: 182.4  Volume: 152.25
  Hydrophobic surface: 139.633  Hydrophilic surface: 211.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03079195
PUBCHEM-ZINC03870063