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


ASINEX-ZINC00890349

 MMsINC code: MMs00209299
Type: Ionized
Formula: C21H20ClN2O5-
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1cc(OC)c(OC)cc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C21H21ClN2O5/c1-28-18-8-5-14(11-19(18)29-2)16-12-17(13-3-6-15(22)7-4-13)24(23-16)20(25)9-10-21(26)27/h3-8,11,17H,9-10,12H2,1-2H3,(H,26,27)/p-1/t17-/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)=91.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.853 g/mol  logS: -4.6169  SlogP: 2.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106684  Sterimol/B1: 3.8443  Sterimol/B2: 4.93867  Sterimol/B3: 5.08556
  Sterimol/B4: 8.95028  Sterimol/L: 16.1417 
 
 Surface and Volume Properties
  Accessible surface: 695.61  Positive charged surface: 422.082  Negative charged surface: 273.527  Volume: 374.625
  Hydrophobic surface: 548.068  Hydrophilic surface: 147.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00209298
ASINEX-ZINC00890349