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CHEMBRIDGE-ZINC02826559

 MMsINC code: MMs00721260
Type: Neutral
Formula: C22H17ClN2O4
SMILES:   Clc1ccc(NC(=O)Cc2ccccc2)cc1C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H17ClN2O4/c23-18-11-10-15(24-20(26)12-14-6-2-1-3-7-14)13-17(18)21(27)25-19-9-5-4-8-16(19)22(28)29/h1-11,13H,12H2,(H,24,26)(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.841 g/mol  logS: -6.09002  SlogP: 4.47167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399851  Sterimol/B1: 3.43086  Sterimol/B2: 4.25106  Sterimol/B3: 5.31389
  Sterimol/B4: 6.46776  Sterimol/L: 20.2126 
 
 Surface and Volume Properties
  Accessible surface: 660.323  Positive charged surface: 360.145  Negative charged surface: 300.178  Volume: 364.375
  Hydrophobic surface: 519.783  Hydrophilic surface: 140.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00721261
CHEMBRIDGE-ZINC02826559