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AURORAFEINCHEMIE-ZINC06666364

 MMsINC code: MMs00478734
Type: Neutral
Formula: C15H13F3N2O3
SMILES:   FC(F)(F)c1ccccc1C1=NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C15H13F3N2O3/c1-3-23-13(21)11-8(2)19-14(22)20-12(11)9-6-4-5-7-10(9)15(16,17)18/h4-7H,3H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.274 g/mol  logS: -4.54218  SlogP: 3.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210044  Sterimol/B1: 2.4527  Sterimol/B2: 4.14551  Sterimol/B3: 4.47222
  Sterimol/B4: 7.04664  Sterimol/L: 11.96 
 
 Surface and Volume Properties
  Accessible surface: 483.256  Positive charged surface: 256.797  Negative charged surface: 226.459  Volume: 271.5
  Hydrophobic surface: 283.81  Hydrophilic surface: 199.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.