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


IBS-ZINC05245839

 MMsINC code: MMs01933932
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OCC(=O)NCc1ccncc1
InChI:   InChI=1/C19H17ClN2O4/c1-11-12(2)19(24)26-16-8-17(15(20)7-14(11)16)25-10-18(23)22-9-13-3-5-21-6-4-13/h3-8H,9-10H2,1-2H3,(H,22,23)

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)=97.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.58535  SlogP: 3.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256326  Sterimol/B1: 3.62043  Sterimol/B2: 3.6252  Sterimol/B3: 4.97261
  Sterimol/B4: 6.17016  Sterimol/L: 18.7617 
 
 Surface and Volume Properties
  Accessible surface: 626.962  Positive charged surface: 375.338  Negative charged surface: 251.624  Volume: 334.5
  Hydrophobic surface: 494.807  Hydrophilic surface: 132.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.