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IFLAB-ZINC04939608

 MMsINC code: MMs02067177
Type: Neutral
Formula: C15H19F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)CC(NCCCOC)C(O)=O)ccc1
InChI:   InChI=1/C15H19F3N2O4/c1-24-7-3-6-19-12(14(22)23)9-13(21)20-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8,12,19H,3,6-7,9H2,1H3,(H,20,21)(H,22,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.321 g/mol  logS: -2.63263  SlogP: 2.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645787  Sterimol/B1: 2.28962  Sterimol/B2: 3.72034  Sterimol/B3: 4.197
  Sterimol/B4: 9.95872  Sterimol/L: 16.9692 
 
 Surface and Volume Properties
  Accessible surface: 600.577  Positive charged surface: 372.083  Negative charged surface: 228.494  Volume: 301.375
  Hydrophobic surface: 358.491  Hydrophilic surface: 242.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.