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ENAMINE-ZINC04864123

 MMsINC code: MMs01558750
Type: Tautomer
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)=122.853 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: 0.0675332  Sterimol/B1: 2.03679  Sterimol/B2: 4.79423  Sterimol/B3: 4.99034
  Sterimol/B4: 7.42992  Sterimol/L: 16.8268 
 
 Surface and Volume Properties
  Accessible surface: 611.076  Positive charged surface: 330.536  Negative charged surface: 280.54  Volume: 323.125
  Hydrophobic surface: 387.46  Hydrophilic surface: 223.616
 
 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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Parent related molecule:


MMs01558749
ENAMINE-ZINC04864123