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


CHEMBRIDGE-ZINC01077168

 MMsINC code: MMs00659167
Type: Ionized
Formula: C20H18ClN2O4-
SMILES:   Clc1ccccc1C1N(N=C(C1)c1ccccc1OC)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C20H19ClN2O4/c1-27-18-9-5-3-7-14(18)16-12-17(13-6-2-4-8-15(13)21)23(22-16)19(24)10-11-20(25)26/h2-9,17H,10-12H2,1H3,(H,25,26)/p-1/t17-/m0/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)=83.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.827 g/mol  logS: -4.56652  SlogP: 2.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209987  Sterimol/B1: 3.49313  Sterimol/B2: 5.00668  Sterimol/B3: 5.38292
  Sterimol/B4: 8.78969  Sterimol/L: 13.2177 
 
 Surface and Volume Properties
  Accessible surface: 613.461  Positive charged surface: 331.721  Negative charged surface: 281.74  Volume: 352
  Hydrophobic surface: 480.943  Hydrophilic surface: 132.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00659166
CHEMBRIDGE-ZINC01077168