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IBS-ZINC05143963

 MMsINC code: MMs01924232
Type: Neutral
Formula: C18H15F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(OC)cc1O
InChI:   InChI=1/C18H15F3N2O3/c1-25-10-7-8-11(13(24)9-10)16-15(17(23-22-16)18(19,20)21)12-5-3-4-6-14(12)26-2/h3-9,24H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.323 g/mol  logS: -5.59076  SlogP: 4.7968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218197  Sterimol/B1: 4.37122  Sterimol/B2: 4.59625  Sterimol/B3: 5.30488
  Sterimol/B4: 6.74167  Sterimol/L: 14.1298 
 
 Surface and Volume Properties
  Accessible surface: 560.181  Positive charged surface: 352.769  Negative charged surface: 207.412  Volume: 309.125
  Hydrophobic surface: 362.884  Hydrophilic surface: 197.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.