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


KEYORGANICS-ZINC01386423

 MMsINC code: MMs02096627
Type: Neutral
Formula: C19H15ClN2O3
SMILES:   Clc1ccc(Oc2nc(ncc2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C19H15ClN2O3/c1-2-24-19(23)16-12-21-17(13-6-4-3-5-7-13)22-18(16)25-15-10-8-14(20)9-11-15/h3-12H,2H2,1H3

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)=67.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.793 g/mol  logS: -6.5106  SlogP: 4.766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468025  Sterimol/B1: 3.51413  Sterimol/B2: 3.61482  Sterimol/B3: 5.63153
  Sterimol/B4: 7.93986  Sterimol/L: 16.0901 
 
 Surface and Volume Properties
  Accessible surface: 613.188  Positive charged surface: 348.12  Negative charged surface: 259.503  Volume: 325.75
  Hydrophobic surface: 534.33  Hydrophilic surface: 78.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.