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IBS-ZINC02097447

 MMsINC code: MMs01783976
Type: Ionized
Formula: C11H8O5-2
SMILES:   o1cccc1\C=C(\C=C(\C(=O)[O-])/C)/C(=O)[O-]
InChI:   InChI=1/C11H10O5/c1-7(10(12)13)5-8(11(14)15)6-9-3-2-4-16-9/h2-6H,1H3,(H,12,13)(H,14,15)/p-2/b7-5-,8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.18 g/mol  logS: -2.66077  SlogP: -0.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193849  Sterimol/B1: 2.32692  Sterimol/B2: 2.96783  Sterimol/B3: 4.44151
  Sterimol/B4: 7.69942  Sterimol/L: 10.508 
 
 Surface and Volume Properties
  Accessible surface: 401.253  Positive charged surface: 178.713  Negative charged surface: 222.54  Volume: 195.875
  Hydrophobic surface: 241.286  Hydrophilic surface: 159.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01783973
IBS-ZINC02097447