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


FDA-ZINC03798736

 MMsINC code: MMs01725908
Type: Ionized
Formula: C20H26ClN2O5+
SMILES:   Clc1ccccc1C1C(C(OC)=O)C(=N\C(=C/OCC[NH3+])\C1C(OCC)=O)C
InChI:   InChI=1/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,11,16-18H,4,9-10,22H2,1-3H3/p+1/b15-11-/t16-,17+,18-/m0/s1

Download   format file 
Drug Similarity  
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)=47.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.89 g/mol  logS: -3.29354  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206196  Sterimol/B1: 2.23897  Sterimol/B2: 3.41516  Sterimol/B3: 6.35703
  Sterimol/B4: 11.1129  Sterimol/L: 14.7015 
 
 Surface and Volume Properties
  Accessible surface: 653.087  Positive charged surface: 452.242  Negative charged surface: 200.846  Volume: 385.25
  Hydrophobic surface: 531.153  Hydrophilic surface: 121.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01725901
FDA-ZINC03798736