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ACROSORGANICS-ZINC00039104

 MMsINC code: MMs00002933
Type: Ionized
Formula: C8H3BrO4-2
SMILES:   Brc1ccc(cc1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=44.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.012 g/mol  logS: -2.93497  SlogP: -0.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028929  Sterimol/B1: 2.7647  Sterimol/B2: 2.82809  Sterimol/B3: 3.21058
  Sterimol/B4: 5.16676  Sterimol/L: 10.4996 
 
 Surface and Volume Properties
  Accessible surface: 356.008  Positive charged surface: 85.0924  Negative charged surface: 270.915  Volume: 163.5
  Hydrophobic surface: 186.158  Hydrophilic surface: 169.85
 
 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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Parent related molecule:


MMs00002932
ACROSORGANICS-ZINC00039104