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PUBCHEM-ZINC02573165

 MMsINC code: MMs02903298
Type: Ionized
Formula: C12H8O6-2
SMILES:   O(C(=O)c1ccc(cc1)C=C(C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C12H10O6/c1-18-12(17)8-4-2-7(3-5-8)6-9(10(13)14)11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.19 g/mol  logS: -2.76816  SlogP: -1.6436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508979  Sterimol/B1: 3.05941  Sterimol/B2: 3.60309  Sterimol/B3: 3.97189
  Sterimol/B4: 4.79516  Sterimol/L: 14.5556 
 
 Surface and Volume Properties
  Accessible surface: 444.461  Positive charged surface: 221.289  Negative charged surface: 223.171  Volume: 213
  Hydrophobic surface: 239.858  Hydrophilic surface: 204.603
 
 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:


MMs02903297
PUBCHEM-ZINC02573165