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NCID-ZINC01669166

 MMsINC code: MMs02305295
Type: Ionized
Formula: C8H6O4-2
SMILES:   O=C([O-])C1C=CCC=C1C(=O)[O-]
InChI:   InChI=1/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.132 g/mol  logS: -1.22504  SlogP: -2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165691  Sterimol/B1: 2.95273  Sterimol/B2: 3.55889  Sterimol/B3: 3.83962
  Sterimol/B4: 5.06662  Sterimol/L: 8.90666 
 
 Surface and Volume Properties
  Accessible surface: 326.566  Positive charged surface: 152.687  Negative charged surface: 173.879  Volume: 143
  Hydrophobic surface: 121.538  Hydrophilic surface: 205.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02305294
NCID-ZINC01669166