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CHEMBRIDGE-ZINC02764933

 MMsINC code: MMs00715756
Type: Neutral
Formula: C12H10BrF6NO2
SMILES:   Brc1cc(ccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)C
InChI:   InChI=1/C12H10BrF6NO2/c1-6-2-3-8(7(13)4-6)20-9(21)5-10(22,11(14,15)16)12(17,18)19/h2-4,22H,5H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=77.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.109 g/mol  logS: -4.99664  SlogP: 4.78162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602608  Sterimol/B1: 2.91524  Sterimol/B2: 3.40604  Sterimol/B3: 3.51638
  Sterimol/B4: 6.24418  Sterimol/L: 14.5895 
 
 Surface and Volume Properties
  Accessible surface: 503.81  Positive charged surface: 164.036  Negative charged surface: 339.774  Volume: 258.5
  Hydrophobic surface: 289.897  Hydrophilic surface: 213.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.