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


ENAMINE-ZINC04979800

 MMsINC code: MMs01571647
Type: Neutral
Formula: C21H22ClNO5
SMILES:   Clc1ccc(cc1)COc1ccccc1C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C21H22ClNO5/c22-16-9-7-15(8-10-16)13-27-19-6-2-1-5-18(19)21(25)28-14-20(24)23-12-17-4-3-11-26-17/h1-2,5-10,17H,3-4,11-14H2,(H,23,24)/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=97.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.862 g/mol  logS: -5.18677  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314808  Sterimol/B1: 2.52189  Sterimol/B2: 3.43191  Sterimol/B3: 3.90697
  Sterimol/B4: 12.1879  Sterimol/L: 18.8621 
 
 Surface and Volume Properties
  Accessible surface: 720.889  Positive charged surface: 441.747  Negative charged surface: 279.143  Volume: 370.75
  Hydrophobic surface: 626.638  Hydrophilic surface: 94.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.