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ASINEX-ZINC04976733

 MMsINC code: MMs00420343
Type: Neutral
Formula: C21H15ClN2O5
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1occc1)\C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C21H15ClN2O5/c22-17-9-2-1-8-16(17)19(25)24-18(12-15-7-4-10-29-15)20(26)23-14-6-3-5-13(11-14)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.813 g/mol  logS: -6.32197  SlogP: 4.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547283  Sterimol/B1: 3.45682  Sterimol/B2: 3.89774  Sterimol/B3: 6.33702
  Sterimol/B4: 7.33673  Sterimol/L: 15.6446 
 
 Surface and Volume Properties
  Accessible surface: 640.609  Positive charged surface: 320.025  Negative charged surface: 320.585  Volume: 356.25
  Hydrophobic surface: 487.765  Hydrophilic surface: 152.844
 
 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


MMs00420344
ASINEX-ZINC04976733