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CHEMBLOCK-ZINC04602530

 MMsINC code: MMs00561227
Type: Neutral
Formula: C22H22N2O5
SMILES:   o1nc(-c2ccccc2)c(C(=O)NC(CC(O)=O)c2ccc(OCC)cc2)c1C
InChI:   InChI=1/C22H22N2O5/c1-3-28-17-11-9-15(10-12-17)18(13-19(25)26)23-22(27)20-14(2)29-24-21(20)16-7-5-4-6-8-16/h4-12,18H,3,13H2,1-2H3,(H,23,27)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -4.90918  SlogP: 4.09002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16423  Sterimol/B1: 2.54907  Sterimol/B2: 5.80253  Sterimol/B3: 6.51265
  Sterimol/B4: 6.72594  Sterimol/L: 17.9108 
 
 Surface and Volume Properties
  Accessible surface: 669.128  Positive charged surface: 374.626  Negative charged surface: 294.502  Volume: 372.875
  Hydrophobic surface: 499.573  Hydrophilic surface: 169.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00561228
CHEMBLOCK-ZINC04602530