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BACHEM-ZINC04521518

 MMsINC code: MMs00484719
Type: Neutral
Formula: C20H21N3O6
SMILES:   o1cccc1\C=C\C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -3.95875  SlogP: 0.33727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254002  Sterimol/B1: 2.47394  Sterimol/B2: 3.20001  Sterimol/B3: 3.34746
  Sterimol/B4: 9.33604  Sterimol/L: 22.3257 
 
 Surface and Volume Properties
  Accessible surface: 688.607  Positive charged surface: 405.988  Negative charged surface: 282.618  Volume: 364.25
  Hydrophobic surface: 457.347  Hydrophilic surface: 231.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00484720
BACHEM-ZINC04521518