logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00362143

 MMsINC code: MMs02662737
Type: Neutral
Formula: C15H22N2O6
SMILES:   O1CC(O)C(O)C(O)C1Nc1cc(OCC)ccc1NC(=O)C
InChI:   InChI=1/C15H22N2O6/c1-3-22-9-4-5-10(16-8(2)18)11(6-9)17-15-14(21)13(20)12(19)7-23-15/h4-6,12-15,17,19-21H,3,7H2,1-2H3,(H,16,18)/t12-,13+,14+,15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=118.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.349 g/mol  logS: -1.33297  SlogP: -0.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588142  Sterimol/B1: 2.01197  Sterimol/B2: 3.06936  Sterimol/B3: 3.87768
  Sterimol/B4: 11.5729  Sterimol/L: 14.1805 
 
 Surface and Volume Properties
  Accessible surface: 571.636  Positive charged surface: 405.09  Negative charged surface: 166.545  Volume: 297.5
  Hydrophobic surface: 364.094  Hydrophilic surface: 207.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.