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NCID-ZINC01754085

 MMsINC code: MMs02363712
Type: Neutral
Formula: C22H17ClF3NO3
SMILES:   Clc1cc(C(F)(F)F)c(NC(OCCOc2ccc(cc2)-c2ccccc2)=O)cc1
InChI:   InChI=1/C22H17ClF3NO3/c23-17-8-11-20(19(14-17)22(24,25)26)27-21(28)30-13-12-29-18-9-6-16(7-10-18)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.829 g/mol  logS: -7.72573  SlogP: 6.9648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184043  Sterimol/B1: 2.80188  Sterimol/B2: 3.72358  Sterimol/B3: 4.37025
  Sterimol/B4: 5.22752  Sterimol/L: 23.4076 
 
 Surface and Volume Properties
  Accessible surface: 697.611  Positive charged surface: 301.799  Negative charged surface: 384.741  Volume: 371.25
  Hydrophobic surface: 553.913  Hydrophilic surface: 143.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.