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IBS-ZINC02097447

 MMsINC code: MMs01783975
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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Potential Energy
Epot(MMFF94)=47.3425 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: 0.0485094  Sterimol/B1: 2.17645  Sterimol/B2: 3.98229  Sterimol/B3: 4.24973
  Sterimol/B4: 4.92182  Sterimol/L: 12.6902 
 
 Surface and Volume Properties
  Accessible surface: 419.226  Positive charged surface: 163.101  Negative charged surface: 256.125  Volume: 197.125
  Hydrophobic surface: 255.561  Hydrophilic surface: 163.665
 
 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