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IBS-ZINC02345474

 MMsINC code: MMs01838625
Type: Neutral
Formula: C15H19F3N2O4
SMILES:   FC(F)(F)C(OCC)(NC(=O)NCc1ccccc1)C(OCC)=O
InChI:   InChI=1/C15H19F3N2O4/c1-3-23-12(21)14(24-4-2,15(16,17)18)20-13(22)19-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,19,20,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.321 g/mol  logS: -3.71641  SlogP: 3.0303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124283  Sterimol/B1: 1.969  Sterimol/B2: 3.2565  Sterimol/B3: 5.23981
  Sterimol/B4: 9.4032  Sterimol/L: 15.2763 
 
 Surface and Volume Properties
  Accessible surface: 597.511  Positive charged surface: 353.057  Negative charged surface: 244.454  Volume: 301.375
  Hydrophobic surface: 398.624  Hydrophilic surface: 198.887
 
 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.