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PUBCHEM-ZINC05823212

 MMsINC code: MMs03401472
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)=44.6297 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: 0.0679778  Sterimol/B1: 2.45846  Sterimol/B2: 2.70343  Sterimol/B3: 3.73519
  Sterimol/B4: 6.19656  Sterimol/L: 13.2056 
 
 Surface and Volume Properties
  Accessible surface: 422.232  Positive charged surface: 173.057  Negative charged surface: 249.175  Volume: 197.75
  Hydrophobic surface: 250.16  Hydrophilic surface: 172.072
 
 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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MMs03401471
PUBCHEM-ZINC05823212