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ASINEX-ZINC04502311

 MMsINC code: MMs00344127
Type: Neutral
Formula: C16H15F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)C2CC(=O)NC(C)=C2C(OC)=O)ccc1
InChI:   InChI=1/C16H15F3N2O4/c1-8-13(15(24)25-2)11(7-12(22)20-8)14(23)21-10-5-3-4-9(6-10)16(17,18)19/h3-6,11H,7H2,1-2H3,(H,20,22)(H,21,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.3 g/mol  logS: -3.59982  SlogP: 2.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210381  Sterimol/B1: 3.0349  Sterimol/B2: 3.26008  Sterimol/B3: 5.639
  Sterimol/B4: 7.41277  Sterimol/L: 13.4685 
 
 Surface and Volume Properties
  Accessible surface: 563.369  Positive charged surface: 303.493  Negative charged surface: 259.876  Volume: 291.5
  Hydrophobic surface: 344.116  Hydrophilic surface: 219.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.