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AURORAFEINCHEMIE-ZINC01383423

 MMsINC code: MMs00448392
Type: Tautomer
Formula: C11H10F3NO2
SMILES:   FC(F)(F)c1ccc(N/C(/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/h2-6,15,17H,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.2 g/mol  logS: -2.81246  SlogP: 3.4172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0909735  Sterimol/B1: 2.57654  Sterimol/B2: 2.75967  Sterimol/B3: 3.92823
  Sterimol/B4: 4.80961  Sterimol/L: 13.4546 
 
 Surface and Volume Properties
  Accessible surface: 429.361  Positive charged surface: 192.433  Negative charged surface: 236.928  Volume: 205
  Hydrophobic surface: 245.023  Hydrophilic surface: 184.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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