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CHEMBRIDGE-ZINC04770285

 MMsINC code: MMs00786352
Type: Ionized
Formula: C13H9BrO4-2
SMILES:   Brc1ccc(cc1)\C=C(\C(=C/C(=O)[O-])\C)/C(=O)[O-]
InChI:   InChI=1/C13H11BrO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/p-2/b8-6+,11-7+

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Potential Energy
Epot(MMFF94)=59.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.115 g/mol  logS: -4.31304  SlogP: 0.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21663  Sterimol/B1: 2.43251  Sterimol/B2: 4.23815  Sterimol/B3: 5.39765
  Sterimol/B4: 5.96771  Sterimol/L: 12.8357 
 
 Surface and Volume Properties
  Accessible surface: 469.582  Positive charged surface: 173.975  Negative charged surface: 295.606  Volume: 246.375
  Hydrophobic surface: 295.634  Hydrophilic surface: 173.948
 
 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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MMs00786351
CHEMBRIDGE-ZINC04770285