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


FDA-ZINC03830213

 MMsINC code: MMs01726001
Type: Ionized
Formula: C20H26ClN2O5+
SMILES:   Clc1ccccc1C1C(C(OCC)=O)C(=NC(C)=C1C(OC)=O)COCC[NH3+]
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/h5-8,17-18H,4,9-11,22H2,1-3H3/p+1/t17-,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)=42.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.89 g/mol  logS: -3.90168  SlogP: 1.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31244  Sterimol/B1: 2.56345  Sterimol/B2: 2.71044  Sterimol/B3: 8.16433
  Sterimol/B4: 9.333  Sterimol/L: 14.0562 
 
 Surface and Volume Properties
  Accessible surface: 630.827  Positive charged surface: 454.055  Negative charged surface: 176.772  Volume: 384.875
  Hydrophobic surface: 506.287  Hydrophilic surface: 124.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01725993
FDA-ZINC03830213