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PUBCHEM-ZINC06049601

 MMsINC code: MMs03514212
Type: Ionized
Formula: C19H22N3O6-
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)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -5.35731  SlogP: 1.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308737  Sterimol/B1: 3.88463  Sterimol/B2: 4.30612  Sterimol/B3: 6.72517
  Sterimol/B4: 8.59794  Sterimol/L: 13.0068 
 
 Surface and Volume Properties
  Accessible surface: 659.111  Positive charged surface: 443.155  Negative charged surface: 215.955  Volume: 362.125
  Hydrophobic surface: 479.326  Hydrophilic surface: 179.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03514211
PUBCHEM-ZINC06049601