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PUBCHEM-ZINC05700998

 MMsINC code: MMs03353246
Type: Ionized
Formula: C12H8O8-2
SMILES:   O(C(=O)c1cc(C(=O)[O-])c(cc1C(=O)[O-])C(OC)=O)C
InChI:   InChI=1/C12H10O8/c1-19-11(17)7-3-6(10(15)16)8(12(18)20-2)4-5(7)9(13)14/h3-4H,1-2H3,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.188 g/mol  logS: -2.60804  SlogP: -2.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393604  Sterimol/B1: 3.16033  Sterimol/B2: 3.76314  Sterimol/B3: 4.94886
  Sterimol/B4: 5.86667  Sterimol/L: 13.7038 
 
 Surface and Volume Properties
  Accessible surface: 463.648  Positive charged surface: 243.737  Negative charged surface: 219.911  Volume: 225.375
  Hydrophobic surface: 236.263  Hydrophilic surface: 227.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03353245
PUBCHEM-ZINC05700998