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PUBCHEM-ZINC06613356

 MMsINC code: MMs03818414
Type: Ionized
Formula: C8H6O6-2
SMILES:   OC1C=C(C(=O)[O-])C(=CC1O)C(=O)[O-]
InChI:   InChI=1/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -0.8777  SlogP: -3.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27184  Sterimol/B1: 2.96594  Sterimol/B2: 3.20377  Sterimol/B3: 3.44238
  Sterimol/B4: 5.79354  Sterimol/L: 8.55344 
 
 Surface and Volume Properties
  Accessible surface: 344.974  Positive charged surface: 144.455  Negative charged surface: 200.519  Volume: 154.875
  Hydrophobic surface: 70.2418  Hydrophilic surface: 274.7322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03818413
PUBCHEM-ZINC06613356