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


SIAL-ZINC04542842

 MMsINC code: MMs03920995
Type: Neutral
Formula: C19H22ClNO3
SMILES:   Clc1c(cccc1OC)CCC(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C19H22ClNO3/c1-23-16-9-6-14(7-10-16)12-13-21-18(22)11-8-15-4-3-5-17(24-2)19(15)20/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,22)

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)=77.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.842 g/mol  logS: -4.13882  SlogP: 3.64864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217598  Sterimol/B1: 2.91263  Sterimol/B2: 3.63238  Sterimol/B3: 3.92947
  Sterimol/B4: 4.73598  Sterimol/L: 21.8303 
 
 Surface and Volume Properties
  Accessible surface: 642.791  Positive charged surface: 429.614  Negative charged surface: 213.177  Volume: 337.375
  Hydrophobic surface: 578.492  Hydrophilic surface: 64.299
 
 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.