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ASINEX-ZINC04502313

 MMsINC code: MMs00344129
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3449 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: 0.130382  Sterimol/B1: 2.68185  Sterimol/B2: 4.13266  Sterimol/B3: 5.45885
  Sterimol/B4: 7.07948  Sterimol/L: 14.998 
 
 Surface and Volume Properties
  Accessible surface: 564.775  Positive charged surface: 306.045  Negative charged surface: 258.73  Volume: 295.25
  Hydrophobic surface: 343.403  Hydrophilic surface: 221.372
 
 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.