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


CHEMBRIDGE-ZINC04819595

 MMsINC code: MMs00791616
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1ccc(cc1)/C(=N/OC(=O)COc1ccc(cc1)C(C)C)/N
InChI:   InChI=1/C18H19ClN2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(22)24-21-18(20)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H2,20,21)

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)=110.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -6.2437  SlogP: 3.7059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148672  Sterimol/B1: 2.37415  Sterimol/B2: 3.46153  Sterimol/B3: 4.87507
  Sterimol/B4: 5.12496  Sterimol/L: 21.5521 
 
 Surface and Volume Properties
  Accessible surface: 641.099  Positive charged surface: 352.938  Negative charged surface: 288.161  Volume: 324.875
  Hydrophobic surface: 482.956  Hydrophilic surface: 158.143
 
 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.