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


NCID-ZINC05573086

 MMsINC code: MMs02476607
Type: Neutral
Formula: C17H23NO7
SMILES:   O1C(COCCOC(=O)c2nc(ccc2)C(OCCOCC1C)=O)C
InChI:   InChI=1/C17H23NO7/c1-12-10-21-6-8-23-16(19)14-4-3-5-15(18-14)17(20)24-9-7-22-11-13(2)25-12/h3-5,12-13H,6-11H2,1-2H3/t12-,13+

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)=126.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.371 g/mol  logS: -2.42722  SlogP: 1.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887885  Sterimol/B1: 2.1688  Sterimol/B2: 3.73959  Sterimol/B3: 4.73005
  Sterimol/B4: 8.01952  Sterimol/L: 14.2734 
 
 Surface and Volume Properties
  Accessible surface: 587.216  Positive charged surface: 432.698  Negative charged surface: 154.518  Volume: 328.375
  Hydrophobic surface: 441.594  Hydrophilic surface: 145.622
 
 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: no related molecules available.