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PUBCHEM-ZINC06523649

 MMsINC code: MMs03781740
Type: Ionized
Formula: C12H5BrClF4N2O2-
SMILES:   Brc1c(nn(C)c1C(F)(F)F)-c1cc(C(=O)[O-])c(Cl)cc1F
InChI:   InChI=1/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=29.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.533 g/mol  logS: -5.66909  SlogP: 3.6951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106903  Sterimol/B1: 2.80453  Sterimol/B2: 2.84381  Sterimol/B3: 5.34086
  Sterimol/B4: 5.39535  Sterimol/L: 13.6402 
 
 Surface and Volume Properties
  Accessible surface: 500.062  Positive charged surface: 138.183  Negative charged surface: 361.879  Volume: 259.375
  Hydrophobic surface: 310.194  Hydrophilic surface: 189.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03781739
PUBCHEM-ZINC06523649