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


ENAMINE-ZINC05392458

 MMsINC code: MMs01609942
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)COc1ccccc1O
InChI:   InChI=1/C18H19ClN2O3/c19-14-5-1-2-6-15(14)20-9-11-21(12-10-20)18(23)13-24-17-8-4-3-7-16(17)22/h1-8,22H,9-13H2

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)=157.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -3.74477  SlogP: 2.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641472  Sterimol/B1: 2.52484  Sterimol/B2: 3.40497  Sterimol/B3: 5.61552
  Sterimol/B4: 6.38119  Sterimol/L: 18.0178 
 
 Surface and Volume Properties
  Accessible surface: 594.625  Positive charged surface: 353.982  Negative charged surface: 240.643  Volume: 318.75
  Hydrophobic surface: 493.456  Hydrophilic surface: 101.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.