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ANALYTICONDISCOVERY-ZINC06735424

 MMsINC code: MMs00038458
Type: Neutral
Formula: C20H17F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CC(OC)C3)C2=O)cc1
InChI:   InChI=1/C20H17F3N2O3/c1-28-14-9-17-18(26)24-16-6-5-12(8-15(16)19(27)25(17)10-14)11-3-2-4-13(7-11)20(21,22)23/h2-8,14,17H,9-10H2,1H3,(H,24,26)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.361 g/mol  logS: -5.75213  SlogP: 3.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259364  Sterimol/B1: 2.79623  Sterimol/B2: 3.70681  Sterimol/B3: 3.939
  Sterimol/B4: 6.12219  Sterimol/L: 19.1145 
 
 Surface and Volume Properties
  Accessible surface: 596.69  Positive charged surface: 314.121  Negative charged surface: 271.775  Volume: 331.5
  Hydrophobic surface: 392.392  Hydrophilic surface: 204.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.