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


PUBCHEM-ZINC03116804

 MMsINC code: MMs02995914
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NOCCOc1ccccc1
InChI:   InChI=1/C19H17ClN2O4/c1-13-17(18(21-26-13)15-9-5-6-10-16(15)20)19(23)22-25-12-11-24-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)

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)=106.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -5.7195  SlogP: 4.04382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664664  Sterimol/B1: 2.01009  Sterimol/B2: 2.79428  Sterimol/B3: 4.96238
  Sterimol/B4: 10.2891  Sterimol/L: 16.8864 
 
 Surface and Volume Properties
  Accessible surface: 654.648  Positive charged surface: 337.797  Negative charged surface: 316.851  Volume: 337.875
  Hydrophobic surface: 583.022  Hydrophilic surface: 71.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.