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ALFAAESAR-ZINC01571173

 MMsINC code: MMs00021321
Type: Ionized
Formula: C8H3BrO4-2
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)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.09 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: 0.0546079  Sterimol/B1: 2.85987  Sterimol/B2: 2.87906  Sterimol/B3: 3.07184
  Sterimol/B4: 5.54246  Sterimol/L: 10.4714 
 
 Surface and Volume Properties
  Accessible surface: 358.245  Positive charged surface: 77.9037  Negative charged surface: 280.342  Volume: 164.75
  Hydrophobic surface: 196.698  Hydrophilic surface: 161.547
 
 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:


MMs00021320
ALFAAESAR-ZINC01571173