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IFLAB-ZINC00138437

 MMsINC code: MMs01974952
Type: Ionized
Formula: C12H8F3N2O2-
SMILES:   FC(F)(F)c1nn(c(c1)C)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H9F3N2O2/c1-7-6-10(12(13,14)15)16-17(7)9-4-2-8(3-5-9)11(18)19/h2-6H,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.202 g/mol  logS: -3.2915  SlogP: 1.87452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193503  Sterimol/B1: 2.10651  Sterimol/B2: 2.3014  Sterimol/B3: 2.96124
  Sterimol/B4: 6.63831  Sterimol/L: 14.1233 
 
 Surface and Volume Properties
  Accessible surface: 439.639  Positive charged surface: 152.442  Negative charged surface: 287.197  Volume: 217
  Hydrophobic surface: 230.116  Hydrophilic surface: 209.523
 
 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:


MMs01974951
IFLAB-ZINC00138437