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


ASINEX-ZINC04992626

 MMsINC code: MMs00424742
Type: Ionized
Formula: C10H10ClN2O3-
SMILES:   Clc1cc(NC(=O)CCC(=O)[O-])ccc1N
InChI:   InChI=1/C10H11ClN2O3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)/p-1

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)=31.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.654 g/mol  logS: -2.06227  SlogP: 0.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00931665  Sterimol/B1: 2.36999  Sterimol/B2: 2.37104  Sterimol/B3: 2.70844
  Sterimol/B4: 5.60064  Sterimol/L: 15.268 
 
 Surface and Volume Properties
  Accessible surface: 441.272  Positive charged surface: 224.481  Negative charged surface: 216.79  Volume: 208.75
  Hydrophobic surface: 245.282  Hydrophilic surface: 195.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00424741
ASINEX-ZINC04992626