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ENAMINE-ZINC03284998

 MMsINC code: MMs01350067
Type: Neutral
Formula: C18H13F3N2O3
SMILES:   FC(F)(F)c1cc(-n2ncc(c2)C(=O)c2cc(OC)ccc2O)ccc1
InChI:   InChI=1/C18H13F3N2O3/c1-26-14-5-6-16(24)15(8-14)17(25)11-9-22-23(10-11)13-4-2-3-12(7-13)18(19,20)21/h2-10,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.307 g/mol  logS: -4.35658  SlogP: 4.1478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577054  Sterimol/B1: 2.39331  Sterimol/B2: 3.46376  Sterimol/B3: 5.45216
  Sterimol/B4: 5.62574  Sterimol/L: 18.123 
 
 Surface and Volume Properties
  Accessible surface: 582.518  Positive charged surface: 283.49  Negative charged surface: 299.028  Volume: 303.375
  Hydrophobic surface: 364.7  Hydrophilic surface: 217.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.