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ASINEX-ZINC04894766

MMsINC code: MMs00397364

Type: Tautomer
Formula: C12H6BrF7O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(/O)\C(F)(F)C(F)(F)C(F)(F)F
InChI:   InChI=1/C12H6BrF7O2/c13-7-3-1-6(2-4-7)8(21)5-9(22)10(14,15)11(16,17)12(18,19)20/h1-5,22H/b9-5-

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Potential Energy
Epot(MMFF94)=88.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.068 g/mol  logS: -5.44975  SlogP: 6.1663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332969  Sterimol/B1: 2.74844  Sterimol/B2: 3.08385  Sterimol/B3: 3.4586
  Sterimol/B4: 5.30532  Sterimol/L: 15.8965 
 
 Surface and Volume Properties
  Accessible surface: 489.566  Positive charged surface: 105.439  Negative charged surface: 384.126  Volume: 247.875
  Hydrophobic surface: 242.873  Hydrophilic surface: 246.693
 
 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: 1  Oprea's lead like rule: 1

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Parent related molecule:


MMs00397361
ASINEX-ZINC04894766