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PUBCHEM-ZINC03224464

 MMsINC code: MMs03008582
Type: Neutral
Formula: C22H17ClF3N3O3
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)c1cccnc1Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C22H17ClF3N3O3/c23-16-8-6-14(7-9-16)12-28-19(30)13-32-21(31)18-5-2-10-27-20(18)29-17-4-1-3-15(11-17)22(24,25)26/h1-11H,12-13H2,(H,27,29)(H,28,30)

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Potential Energy
Epot(MMFF94)=113.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.843 g/mol  logS: -6.17136  SlogP: 5.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233178  Sterimol/B1: 3.04561  Sterimol/B2: 4.24724  Sterimol/B3: 5.92813
  Sterimol/B4: 6.73828  Sterimol/L: 21.6114 
 
 Surface and Volume Properties
  Accessible surface: 735.09  Positive charged surface: 357.719  Negative charged surface: 377.371  Volume: 389.5
  Hydrophobic surface: 527.865  Hydrophilic surface: 207.225
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.