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CHEMBLOCK-ZINC04553176

 MMsINC code: MMs00556472
Type: Neutral
Formula: C9H5BrO6
SMILES:   Brc1cc(C(O)=O)c(cc1C(O)=O)C(O)=O
InChI:   InChI=1/C9H5BrO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=48.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.037 g/mol  logS: -2.38347  SlogP: 1.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170307  Sterimol/B1: 2.48627  Sterimol/B2: 2.79246  Sterimol/B3: 4.32495
  Sterimol/B4: 6.08947  Sterimol/L: 11.4071 
 
 Surface and Volume Properties
  Accessible surface: 396.328  Positive charged surface: 179.022  Negative charged surface: 217.306  Volume: 191.875
  Hydrophobic surface: 146.638  Hydrophilic surface: 249.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00556473
CHEMBLOCK-ZINC04553176