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ALFAAESAR-ZINC01571173

 MMsINC code: MMs00021320
Type: Neutral
Formula: C8H5BrO4
SMILES:   Brc1cc(C(O)=O)c(cc1)C(O)=O
InChI:   InChI=1/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.028 g/mol  logS: -2.41407  SlogP: 1.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291642  Sterimol/B1: 2.38971  Sterimol/B2: 2.8771  Sterimol/B3: 3.25247
  Sterimol/B4: 5.61601  Sterimol/L: 10.6059 
 
 Surface and Volume Properties
  Accessible surface: 367.077  Positive charged surface: 150.9  Negative charged surface: 216.177  Volume: 168.75
  Hydrophobic surface: 197.329  Hydrophilic surface: 169.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00021321
ALFAAESAR-ZINC01571173