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CHEMBRIDGE-ZINC02919627

 MMsINC code: MMs00741406
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(CCOc1ccc(cc1OCC)C=C1C(=O)NC(=O)NC1=O)c1ccccc1C
InChI:   InChI=1/C22H22N2O6/c1-3-28-19-13-15(12-16-20(25)23-22(27)24-21(16)26)8-9-18(19)30-11-10-29-17-7-5-4-6-14(17)2/h4-9,12-13H,3,10-11H2,1-2H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.24426  SlogP: 2.60092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559762  Sterimol/B1: 2.45784  Sterimol/B2: 2.46918  Sterimol/B3: 5.73903
  Sterimol/B4: 8.9372  Sterimol/L: 20.2537 
 
 Surface and Volume Properties
  Accessible surface: 708.63  Positive charged surface: 457.943  Negative charged surface: 250.687  Volume: 378
  Hydrophobic surface: 494.329  Hydrophilic surface: 214.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.