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


CHEMBRIDGE-ZINC04701990

 MMsINC code: MMs00778279
Type: Neutral
Formula: C17H18ClNO6
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCOCCOc1ccc(OC)cc1
InChI:   InChI=1/C17H18ClNO6/c1-22-14-3-5-15(6-4-14)24-10-8-23-9-11-25-17-7-2-13(19(20)21)12-16(17)18/h2-7,12H,8-11H2,1H3

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)=108.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.785 g/mol  logS: -4.99752  SlogP: 3.7312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701895  Sterimol/B1: 3.13159  Sterimol/B2: 4.46404  Sterimol/B3: 4.77641
  Sterimol/B4: 7.32288  Sterimol/L: 19.1423 
 
 Surface and Volume Properties
  Accessible surface: 655.491  Positive charged surface: 382.111  Negative charged surface: 273.38  Volume: 325.625
  Hydrophobic surface: 553.209  Hydrophilic surface: 102.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.