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


PUBCHEM-ZINC03757409

 MMsINC code: MMs03071971
Type: Ionized
Formula: C20H16Cl2NO2-
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C20H17Cl2NO2/c1-3-11(2)12-4-7-18-14(8-12)15(20(24)25)10-19(23-18)16-9-13(21)5-6-17(16)22/h4-11H,3H2,1-2H3,(H,24,25)/p-1/t11-/m0/s1

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)=71.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.259 g/mol  logS: -8.08661  SlogP: 5.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636237  Sterimol/B1: 3.07166  Sterimol/B2: 4.85982  Sterimol/B3: 4.9255
  Sterimol/B4: 5.82046  Sterimol/L: 17.3944 
 
 Surface and Volume Properties
  Accessible surface: 612.552  Positive charged surface: 277.628  Negative charged surface: 327.644  Volume: 338
  Hydrophobic surface: 482.224  Hydrophilic surface: 130.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03071970
PUBCHEM-ZINC03757409