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


ENAMINE-ZINC05079162

MMsINC code: MMs01584700

Type: Neutral
Formula: C16H13ClN2O6
SMILES:   Clc1cc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccc2OC)cc1
InChI:   InChI=1/C16H13ClN2O6/c1-24-14-5-3-2-4-11(14)16(21)25-9-15(20)18-12-7-6-10(17)8-13(12)19(22)23/h2-8H,9H2,1H3,(H,18,20)

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)=112.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.741 g/mol  logS: -5.33794  SlogP: 3.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119535  Sterimol/B1: 2.32286  Sterimol/B2: 2.67359  Sterimol/B3: 3.22751
  Sterimol/B4: 7.03666  Sterimol/L: 18.0018 
 
 Surface and Volume Properties
  Accessible surface: 592.247  Positive charged surface: 300.224  Negative charged surface: 292.023  Volume: 302.625
  Hydrophobic surface: 449.387  Hydrophilic surface: 142.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.