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


PUBCHEM-ZINC05650628

 MMsINC code: MMs03336926
Type: Neutral
Formula: C22H28N2O6
SMILES:   Oc1ccccc1C(NCCNC(C(OCC)=O)c1ccccc1O)C(OCC)=O
InChI:   InChI=1/C22H28N2O6/c1-3-29-21(27)19(15-9-5-7-11-17(15)25)23-13-14-24-20(22(28)30-4-2)16-10-6-8-12-18(16)26/h5-12,19-20,23-26H,3-4,13-14H2,1-2H3/t19-,20-/m1/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)=117.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.40708  SlogP: 2.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750023  Sterimol/B1: 2.55285  Sterimol/B2: 3.37578  Sterimol/B3: 5.13409
  Sterimol/B4: 7.66473  Sterimol/L: 19.9482 
 
 Surface and Volume Properties
  Accessible surface: 734.368  Positive charged surface: 483.858  Negative charged surface: 250.51  Volume: 403.25
  Hydrophobic surface: 550.741  Hydrophilic surface: 183.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.