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PUBCHEM-ZINC02033744

 MMsINC code: MMs02860170
Type: Ionized
Formula: C7H7O6-3
SMILES:   O=C([O-])C(C(CC(=O)[O-])C)C(=O)[O-]
InChI:   InChI=1/C7H10O6/c1-3(2-4(8)9)5(6(10)11)7(12)13/h3,5H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.127 g/mol  logS: -0.7148  SlogP: -4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200491  Sterimol/B1: 2.15907  Sterimol/B2: 2.77627  Sterimol/B3: 3.27864
  Sterimol/B4: 5.65257  Sterimol/L: 10.1901 
 
 Surface and Volume Properties
  Accessible surface: 339.466  Positive charged surface: 124.028  Negative charged surface: 215.438  Volume: 152
  Hydrophobic surface: 82.4026  Hydrophilic surface: 257.0634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02860169
PUBCHEM-ZINC02033744