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PUBCHEM-ZINC03756649

 MMsINC code: MMs03071299
Type: Ionized
Formula: C16H7BrF2NO2-
SMILES:   Brc1c2nc(cc(c2ccc1)C(=O)[O-])-c1cc(F)ccc1F
InChI:   InChI=1/C16H8BrF2NO2/c17-12-3-1-2-9-10(16(21)22)7-14(20-15(9)12)11-6-8(18)4-5-13(11)19/h1-7H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.137 g/mol  logS: -6.2788  SlogP: 3.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505258  Sterimol/B1: 2.91271  Sterimol/B2: 3.39599  Sterimol/B3: 5.08729
  Sterimol/B4: 6.47398  Sterimol/L: 14.3073 
 
 Surface and Volume Properties
  Accessible surface: 504.875  Positive charged surface: 176.579  Negative charged surface: 319.095  Volume: 270.375
  Hydrophobic surface: 409.598  Hydrophilic surface: 95.277
 
 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:


MMs03071298
PUBCHEM-ZINC03756649