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PUBCHEM-ZINC03269123

 MMsINC code: MMs03010563
Type: Neutral
Formula: C23H18F3N3O5
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccc(cc2)C(OC)=O)=O)ccc1
InChI:   InChI=1/C23H18F3N3O5/c1-33-21(31)14-7-9-16(10-8-14)28-19(30)13-34-22(32)18-6-3-11-27-20(18)29-17-5-2-4-15(12-17)23(24,25)26/h2-12H,13H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.407 g/mol  logS: -5.87476  SlogP: 4.7376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161268  Sterimol/B1: 3.3537  Sterimol/B2: 3.61456  Sterimol/B3: 5.42991
  Sterimol/B4: 6.35317  Sterimol/L: 23.93 
 
 Surface and Volume Properties
  Accessible surface: 745.076  Positive charged surface: 422.34  Negative charged surface: 322.736  Volume: 402.75
  Hydrophobic surface: 506.919  Hydrophilic surface: 238.157
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.