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PUBCHEM-ZINC00086892

 MMsINC code: MMs02632164
Type: Neutral
Formula: C15H9BrFNO
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/c2cc(F)ccc2)cc1
InChI:   InChI=1/C15H9BrFNO/c16-10-4-5-14-12(8-10)13(15(19)18-14)7-9-2-1-3-11(17)6-9/h1-8H,(H,18,19)/b13-7+

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Potential Energy
Epot(MMFF94)=76.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.145 g/mol  logS: -5.37805  SlogP: 4.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718148  Sterimol/B1: 2.1645  Sterimol/B2: 3.9905  Sterimol/B3: 5.01381
  Sterimol/B4: 6.36477  Sterimol/L: 12.3167 
 
 Surface and Volume Properties
  Accessible surface: 455.857  Positive charged surface: 196.931  Negative charged surface: 258.926  Volume: 249
  Hydrophobic surface: 374.796  Hydrophilic surface: 81.061
 
 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.