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KEYORGANICS-ZINC01394424

 MMsINC code: MMs02102087
Type: Neutral
Formula: C16H12ClF3N2O3
SMILES:   Clc1cc(cnc1CC(=O)NCc1cc2OCOc2cc1)C(F)(F)F
InChI:   InChI=1/C16H12ClF3N2O3/c17-11-4-10(16(18,19)20)7-21-12(11)5-15(23)22-6-9-1-2-13-14(3-9)25-8-24-13/h1-4,7H,5-6,8H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.73 g/mol  logS: -4.0011  SlogP: 3.91927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307487  Sterimol/B1: 2.71754  Sterimol/B2: 3.17201  Sterimol/B3: 3.72381
  Sterimol/B4: 5.38083  Sterimol/L: 18.7481 
 
 Surface and Volume Properties
  Accessible surface: 580.776  Positive charged surface: 294.631  Negative charged surface: 286.144  Volume: 296.25
  Hydrophobic surface: 363.568  Hydrophilic surface: 217.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.