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


CHEMBLOCK-ZINC04689767

 MMsINC code: MMs00569567
Type: Neutral
Formula: C18H17ClN2O6
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NC(=O)C(Oc1ccccc1)C)CC(O)=O
InChI:   InChI=1/C18H17ClN2O6/c1-11(27-13-5-3-2-4-6-13)18(24)20-16(10-17(22)23)14-9-12(21(25)26)7-8-15(14)19/h2-9,11,16H,10H2,1H3,(H,20,24)(H,22,23)/t11-,16-/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)=87.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.795 g/mol  logS: -5.10522  SlogP: 3.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11312  Sterimol/B1: 2.85485  Sterimol/B2: 4.61528  Sterimol/B3: 5.72952
  Sterimol/B4: 8.00144  Sterimol/L: 16.1466 
 
 Surface and Volume Properties
  Accessible surface: 618.251  Positive charged surface: 280.315  Negative charged surface: 337.936  Volume: 338.375
  Hydrophobic surface: 400.584  Hydrophilic surface: 217.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00569568
CHEMBLOCK-ZINC04689767