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PUBCHEM-ZINC05650687

 MMsINC code: MMs03337004
Type: Ionized
Formula: C14H12O8-2
SMILES:   O(C(=O)c1cc(C(OCC)=O)c(cc1C(=O)[O-])C(=O)[O-])CC
InChI:   InChI=1/C14H14O8/c1-3-21-13(19)9-6-10(14(20)22-4-2)8(12(17)18)5-7(9)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.242 g/mol  logS: -3.26246  SlogP: -1.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835628  Sterimol/B1: 2.15842  Sterimol/B2: 2.49386  Sterimol/B3: 4.35921
  Sterimol/B4: 8.55547  Sterimol/L: 12.7013 
 
 Surface and Volume Properties
  Accessible surface: 530.442  Positive charged surface: 276.614  Negative charged surface: 253.828  Volume: 261.625
  Hydrophobic surface: 268.897  Hydrophilic surface: 261.545
 
 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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Parent related molecule:


MMs03337003
PUBCHEM-ZINC05650687