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PUBCHEM-ZINC03756670

 MMsINC code: MMs03071326
Type: Neutral
Formula: C17H9BrF3NO2
SMILES:   Brc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H9BrF3NO2/c18-13-3-1-2-11-12(16(23)24)8-14(22-15(11)13)9-4-6-10(7-5-9)17(19,20)21/h1-8H,(H,23,24)

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Potential Energy
Epot(MMFF94)=94.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.162 g/mol  logS: -6.48494  SlogP: 5.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602975  Sterimol/B1: 2.18221  Sterimol/B2: 2.81492  Sterimol/B3: 5.00826
  Sterimol/B4: 7.07283  Sterimol/L: 15.1218 
 
 Surface and Volume Properties
  Accessible surface: 538.931  Positive charged surface: 179.564  Negative charged surface: 348.296  Volume: 290.875
  Hydrophobic surface: 329.806  Hydrophilic surface: 209.125
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071327
PUBCHEM-ZINC03756670