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


CHEMBRIDGE-ZINC02618724

 MMsINC code: MMs00712730
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1ccc(Oc2c[nH]nc2-c2ccc(OCCC)cc2O)cc1
InChI:   InChI=1/C18H17ClN2O3/c1-2-9-23-14-7-8-15(16(22)10-14)18-17(11-20-21-18)24-13-5-3-12(19)4-6-13/h3-8,10-11,22H,2,9H2,1H3,(H,20,21)

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)=87.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -4.95051  SlogP: 5.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379665  Sterimol/B1: 3.12582  Sterimol/B2: 3.4909  Sterimol/B3: 3.6822
  Sterimol/B4: 8.09918  Sterimol/L: 18.1771 
 
 Surface and Volume Properties
  Accessible surface: 607.911  Positive charged surface: 352.811  Negative charged surface: 255.1  Volume: 315.5
  Hydrophobic surface: 459.019  Hydrophilic surface: 148.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.