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ENAMINE-ZINC04864125

 MMsINC code: MMs01558753
Type: Neutral
Formula: C17H19F3N2O4
SMILES:   FC(F)(F)C(=O)\C=C\NC(Cc1ccccc1)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C17H19F3N2O4/c1-11(16(25)26-2)22-15(24)13(10-12-6-4-3-5-7-12)21-9-8-14(23)17(18,19)20/h3-9,11,13,21H,10H2,1-2H3,(H,22,24)/b9-8+/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.343 g/mol  logS: -3.78171  SlogP: 1.92997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537845  Sterimol/B1: 2.38332  Sterimol/B2: 3.45569  Sterimol/B3: 4.57666
  Sterimol/B4: 7.52655  Sterimol/L: 17.9799 
 
 Surface and Volume Properties
  Accessible surface: 613.416  Positive charged surface: 335.767  Negative charged surface: 277.648  Volume: 324.75
  Hydrophobic surface: 379.109  Hydrophilic surface: 234.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01558754
ENAMINE-ZINC04864125