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CHEMBLOCK-ZINC02963393

 MMsINC code: MMs00534673
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(C(=O)C)c1ccc(cc1OC)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC=C
InChI:   InChI=1/C22H22N2O5/c1-4-12-23-22(27)18(24-21(26)17-8-6-5-7-9-17)13-16-10-11-19(29-15(2)25)20(14-16)28-3/h4-11,13-14H,1,12H2,2-3H3,(H,23,27)(H,24,26)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.94298  SlogP: 2.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639316  Sterimol/B1: 2.61303  Sterimol/B2: 4.75091  Sterimol/B3: 5.20841
  Sterimol/B4: 9.96157  Sterimol/L: 17.5866 
 
 Surface and Volume Properties
  Accessible surface: 692.139  Positive charged surface: 418.667  Negative charged surface: 273.472  Volume: 378.625
  Hydrophobic surface: 523.003  Hydrophilic surface: 169.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.