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AURORAFEINCHEMIE-ZINC01383423

 MMsINC code: MMs00448395
Type: Tautomer
Formula: C11H10F3NO2
SMILES:   FC(F)(F)c1ccc(NC(=O)\C=C(\O)/C)cc1
InChI:   InChI=1/C11H10F3NO2/c1-7(16)6-10(17)15-9-4-2-8(3-5-9)11(12,13)14/h2-6,16H,1H3,(H,15,17)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.2 g/mol  logS: -2.83078  SlogP: 3.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022298  Sterimol/B1: 2.08787  Sterimol/B2: 2.48672  Sterimol/B3: 2.71307
  Sterimol/B4: 5.66798  Sterimol/L: 13.9291 
 
 Surface and Volume Properties
  Accessible surface: 430.063  Positive charged surface: 185.675  Negative charged surface: 244.388  Volume: 202.375
  Hydrophobic surface: 237.983  Hydrophilic surface: 192.08
 
 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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Parent related molecule:


MMs00448391
AURORAFEINCHEMIE-ZINC01383423