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PUBCHEM-ZINC06049601

 MMsINC code: MMs03514211
Type: Neutral
Formula: C19H23N3O6
SMILES:   O(c1ccccc1C(=O)NC(CC(C)C)C(O)=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C19H23N3O6/c1-11(2)9-13(18(24)25)20-17(23)12-7-5-6-8-14(12)28-19-21-15(26-3)10-16(22-19)27-4/h5-8,10-11,13H,9H2,1-4H3,(H,20,23)(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -5.09686  SlogP: 2.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340213  Sterimol/B1: 3.64669  Sterimol/B2: 4.63793  Sterimol/B3: 7.00086
  Sterimol/B4: 8.02509  Sterimol/L: 13.4925 
 
 Surface and Volume Properties
  Accessible surface: 648.546  Positive charged surface: 452.291  Negative charged surface: 196.255  Volume: 357.5
  Hydrophobic surface: 462.614  Hydrophilic surface: 185.932
 
 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


MMs03514212
PUBCHEM-ZINC06049601