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


ENAMINE-ZINC03571671

 MMsINC code: MMs01514097
Type: Neutral
Formula: C19H18Cl2NO3+
SMILES:   Clc1cc(Cl)ccc1C[NH+](CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C19H17Cl2NO3/c1-22(10-12-3-4-14(20)8-17(12)21)11-13-7-19(23)25-18-9-15(24-2)5-6-16(13)18/h3-9H,10-11H2,1-2H3/p+1

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)=67.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.263 g/mol  logS: -5.94095  SlogP: 3.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596673  Sterimol/B1: 3.41324  Sterimol/B2: 3.4472  Sterimol/B3: 4.13415
  Sterimol/B4: 7.29301  Sterimol/L: 18.4996 
 
 Surface and Volume Properties
  Accessible surface: 605.567  Positive charged surface: 337.655  Negative charged surface: 267.912  Volume: 343.25
  Hydrophobic surface: 501.362  Hydrophilic surface: 104.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01514098
ENAMINE-ZINC03571671