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PUBCHEM-ZINC03224494

 MMsINC code: MMs03008586
Type: Neutral
Formula: C22H17ClF3N3O4
SMILES:   Clc1cc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)ccc1OC
InChI:   InChI=1/C22H17ClF3N3O4/c1-32-18-8-7-15(11-17(18)23)28-19(30)12-33-21(31)16-6-3-9-27-20(16)29-14-5-2-4-13(10-14)22(24,25)26/h2-11H,12H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.842 g/mol  logS: -6.2777  SlogP: 5.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256199  Sterimol/B1: 2.41926  Sterimol/B2: 5.3489  Sterimol/B3: 5.574
  Sterimol/B4: 6.08665  Sterimol/L: 22.1329 
 
 Surface and Volume Properties
  Accessible surface: 741.687  Positive charged surface: 394.319  Negative charged surface: 347.368  Volume: 395.75
  Hydrophobic surface: 535.405  Hydrophilic surface: 206.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.