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PUBCHEM-ZINC01529453

 MMsINC code: MMs02812895
Type: Ionized
Formula: C6H4O5-2
SMILES:   O=C(C\C=C\C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.093 g/mol  logS: -0.82221  SlogP: -2.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065543  Sterimol/B1: 2.53663  Sterimol/B2: 2.57245  Sterimol/B3: 3.09382
  Sterimol/B4: 3.77834  Sterimol/L: 11.6606 
 
 Surface and Volume Properties
  Accessible surface: 322.164  Positive charged surface: 125.733  Negative charged surface: 196.431  Volume: 125.875
  Hydrophobic surface: 64.2541  Hydrophilic surface: 257.9099
 
 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:


MMs02812893
PUBCHEM-ZINC01529453