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NCID-ZINC01752635

 MMsINC code: MMs02362826
Type: Neutral
Formula: C21H14Cl2F3NO2
SMILES:   Clc1ccc(cc1NC(Oc1ccc(Cl)cc1Cc1ccccc1)=O)C(F)(F)F
InChI:   InChI=1/C21H14Cl2F3NO2/c22-16-7-9-19(14(11-16)10-13-4-2-1-3-5-13)29-20(28)27-18-12-15(21(24,25)26)6-8-17(18)23/h1-9,11-12H,10H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.248 g/mol  logS: -7.72418  SlogP: 7.52537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165181  Sterimol/B1: 2.28958  Sterimol/B2: 4.39554  Sterimol/B3: 5.18217
  Sterimol/B4: 9.77869  Sterimol/L: 15.2869 
 
 Surface and Volume Properties
  Accessible surface: 650.699  Positive charged surface: 231.482  Negative charged surface: 419.216  Volume: 360.5
  Hydrophobic surface: 514.895  Hydrophilic surface: 135.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.