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


PUBCHEM-ZINC06035971

 MMsINC code: MMs03505716
Type: Neutral
Formula: C17H13Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(C(OCC#C)=O)C)cc1
InChI:   InChI=1/C17H13Cl2NO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

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)=88.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.2 g/mol  logS: -5.3937  SlogP: 4.12441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500556  Sterimol/B1: 2.51457  Sterimol/B2: 3.38151  Sterimol/B3: 5.15666
  Sterimol/B4: 5.69138  Sterimol/L: 19.4 
 
 Surface and Volume Properties
  Accessible surface: 629.65  Positive charged surface: 286.443  Negative charged surface: 343.207  Volume: 318.125
  Hydrophobic surface: 531.816  Hydrophilic surface: 97.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.