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MAYBRIDGE-ZINC00056723

 MMsINC code: MMs02126668
Type: Ionized
Formula: C7H4Br2NO2-
SMILES:   Brc1cc(Br)cc(C(=O)[O-])c1N
InChI:   InChI=1/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.922 g/mol  logS: -3.51639  SlogP: 1.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05048e-08  Sterimol/B1: 2.16571  Sterimol/B2: 2.16638  Sterimol/B3: 3.22018
  Sterimol/B4: 6.85437  Sterimol/L: 10.4472 
 
 Surface and Volume Properties
  Accessible surface: 366.689  Positive charged surface: 89.8861  Negative charged surface: 276.803  Volume: 178.375
  Hydrophobic surface: 249.002  Hydrophilic surface: 117.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02126667
MAYBRIDGE-ZINC00056723