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PUBCHEM-ZINC03756649

 MMsINC code: MMs03071298
Type: Neutral
Formula: C16H8BrF2NO2
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)

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Potential Energy
Epot(MMFF94)=78.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.145 g/mol  logS: -6.01835  SlogP: 4.6407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000604388  Sterimol/B1: 2.20594  Sterimol/B2: 2.23505  Sterimol/B3: 5.12242
  Sterimol/B4: 6.98092  Sterimol/L: 14.2023 
 
 Surface and Volume Properties
  Accessible surface: 500.326  Positive charged surface: 204.895  Negative charged surface: 284.33  Volume: 269.625
  Hydrophobic surface: 394.405  Hydrophilic surface: 105.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03071299
PUBCHEM-ZINC03756649