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IFLAB-ZINC05258053

 MMsINC code: MMs02087153
Type: Neutral
Formula: C14H17F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)CC(NCCCO)C(O)=O)ccc1
InChI:   InChI=1/C14H17F3N2O4/c15-14(16,17)9-3-1-4-10(7-9)19-12(21)8-11(13(22)23)18-5-2-6-20/h1,3-4,7,11,18,20H,2,5-6,8H2,(H,19,21)(H,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.294 g/mol  logS: -2.28745  SlogP: 1.7707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108213  Sterimol/B1: 2.33395  Sterimol/B2: 5.52741  Sterimol/B3: 5.66803
  Sterimol/B4: 5.82847  Sterimol/L: 13.965 
 
 Surface and Volume Properties
  Accessible surface: 566.868  Positive charged surface: 321.469  Negative charged surface: 245.399  Volume: 278.625
  Hydrophobic surface: 283.779  Hydrophilic surface: 283.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.