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COMBIBLOCK-ZINC00151256

 MMsINC code: MMs01120247
Type: Ionized
Formula: C6H3BrNO2-
SMILES:   Brc1cc(ncc1)C(=O)[O-]
InChI:   InChI=1/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.999 g/mol  logS: -1.5999  SlogP: 0.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37915e-08  Sterimol/B1: 2.16579  Sterimol/B2: 2.16621  Sterimol/B3: 3.61211
  Sterimol/B4: 4.98915  Sterimol/L: 9.32868 
 
 Surface and Volume Properties
  Accessible surface: 314.039  Positive charged surface: 110.918  Negative charged surface: 203.12  Volume: 138.375
  Hydrophobic surface: 209.632  Hydrophilic surface: 104.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01120246
COMBIBLOCK-ZINC00151256