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PUBCHEM-ZINC03067838

 MMsINC code: MMs02988850
Type: Neutral
Formula: C13H5BrF5NO
SMILES:   Brc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChI:   InChI=1/C13H5BrF5NO/c14-5-1-3-6(4-2-5)20-13(21)7-8(15)10(17)12(19)11(18)9(7)16/h1-4H,(H,20,21)

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Potential Energy
Epot(MMFF94)=53.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.083 g/mol  logS: -5.92016  SlogP: 4.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500685  Sterimol/B1: 2.72651  Sterimol/B2: 2.91787  Sterimol/B3: 3.11766
  Sterimol/B4: 4.58391  Sterimol/L: 16.0166 
 
 Surface and Volume Properties
  Accessible surface: 488.546  Positive charged surface: 154.56  Negative charged surface: 333.986  Volume: 240.875
  Hydrophobic surface: 449.759  Hydrophilic surface: 38.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.