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


PUBCHEM-ZINC06482266

 MMsINC code: MMs03758613
Type: Neutral
Formula: C16H26N2O8
SMILES:   O(C(=O)C(N1CCN(CC1)C(CC(OC)=O)C(OC)=O)CC(OC)=O)C
InChI:   InChI=1/C16H26N2O8/c1-23-13(19)9-11(15(21)25-3)17-5-7-18(8-6-17)12(16(22)26-4)10-14(20)24-2/h11-12H,5-10H2,1-4H3/t11-,12+

Download   format file 
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)=138.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.39 g/mol  logS: -0.93168  SlogP: -1.1866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221898  Sterimol/B1: 2.46972  Sterimol/B2: 5.2012  Sterimol/B3: 6.74082
  Sterimol/B4: 8.0266  Sterimol/L: 15.5803 
 
 Surface and Volume Properties
  Accessible surface: 640.858  Positive charged surface: 545.23  Negative charged surface: 95.6287  Volume: 342.25
  Hydrophobic surface: 542.61  Hydrophilic surface: 98.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03758614
PUBCHEM-ZINC06482266