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


PUBCHEM-ZINC01418814

 MMsINC code: MMs02804275
Type: Neutral
Formula: C18H12Cl2N2O2
SMILES:   Clc1ncccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C18H12Cl2N2O2/c19-12-3-7-14(8-4-12)24-15-9-5-13(6-10-15)22-18(23)16-2-1-11-21-17(16)20/h1-11H,(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)=103.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.212 g/mol  logS: -5.65928  SlogP: 5.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658401  Sterimol/B1: 2.7045  Sterimol/B2: 3.44429  Sterimol/B3: 4.87939
  Sterimol/B4: 5.02912  Sterimol/L: 18.3422 
 
 Surface and Volume Properties
  Accessible surface: 584.223  Positive charged surface: 270.555  Negative charged surface: 313.669  Volume: 308.75
  Hydrophobic surface: 534.445  Hydrophilic surface: 49.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.