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IBS-ZINC02488752

MMsINC code: MMs01869269

Type: Neutral
Formula: C15H13F3N2O3
SMILES:   Fc1c(Oc2ccccc2O)c(F)c(F)nc1N1CCOCC1
InChI:   InChI=1/C15H13F3N2O3/c16-11-13(23-10-4-2-1-3-9(10)21)12(17)15(19-14(11)18)20-5-7-22-8-6-20/h1-4,21H,5-8H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.274 g/mol  logS: -3.27385  SlogP: 2.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120486  Sterimol/B1: 2.76887  Sterimol/B2: 3.79286  Sterimol/B3: 5.29682
  Sterimol/B4: 5.87783  Sterimol/L: 14.6781 
 
 Surface and Volume Properties
  Accessible surface: 523.454  Positive charged surface: 323.394  Negative charged surface: 200.06  Volume: 265.625
  Hydrophobic surface: 421.227  Hydrophilic surface: 102.227
 
 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.