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


ASINEX-ZINC04142731

 MMsINC code: MMs00310438
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1c2c(OCC1CNCC(O)COc1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C18H20N2O6/c21-14(11-24-15-7-5-13(6-8-15)20(22)23)9-19-10-16-12-25-17-3-1-2-4-18(17)26-16/h1-8,14,16,19,21H,9-12H2/t14-,16+/m1/s1

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)=117.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.83383  SlogP: 1.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168734  Sterimol/B1: 2.56252  Sterimol/B2: 3.13301  Sterimol/B3: 3.41476
  Sterimol/B4: 5.80832  Sterimol/L: 22.0238 
 
 Surface and Volume Properties
  Accessible surface: 645.432  Positive charged surface: 383.881  Negative charged surface: 261.551  Volume: 326.25
  Hydrophobic surface: 480.949  Hydrophilic surface: 164.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.