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IFLAB-ZINC04032866

 MMsINC code: MMs02008005
Type: Neutral
Formula: C20H17F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCCC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C20H17F3N2O3/c1-28-16-6-5-12-9-14(19(27)25-17(12)11-16)7-8-24-18(26)13-3-2-4-15(10-13)20(21,22)23/h2-6,9-11H,7-8H2,1H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.361 g/mol  logS: -5.1541  SlogP: 4.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419396  Sterimol/B1: 3.18275  Sterimol/B2: 3.50486  Sterimol/B3: 3.78492
  Sterimol/B4: 5.35171  Sterimol/L: 21.6603 
 
 Surface and Volume Properties
  Accessible surface: 634.237  Positive charged surface: 337.164  Negative charged surface: 297.074  Volume: 337.125
  Hydrophobic surface: 417.639  Hydrophilic surface: 216.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.