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ENAMINE-ZINC02566108

 MMsINC code: MMs01251920
Type: Ionized
Formula: C7H4Br2NO2-
SMILES:   Brc1cc(C(=O)[O-])c(N)cc1Br
InChI:   InChI=1/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0103 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: 1.45667e-08  Sterimol/B1: 2.16569  Sterimol/B2: 2.16651  Sterimol/B3: 3.01895
  Sterimol/B4: 5.3524  Sterimol/L: 10.531 
 
 Surface and Volume Properties
  Accessible surface: 368.761  Positive charged surface: 102.161  Negative charged surface: 266.6  Volume: 179.75
  Hydrophobic surface: 238.14  Hydrophilic surface: 130.621
 
 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:


MMs01251919
ENAMINE-ZINC02566108