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


NCID-ZINC01717006

 MMsINC code: MMs02342553
Type: Neutral
Formula: C15H14ClNO4
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1
InChI:   InChI=1/C15H14ClNO4/c16-14-11-12(17(18)19)7-8-15(14)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2

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)=79.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.733 g/mol  logS: -5.00627  SlogP: 4.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640301  Sterimol/B1: 2.37295  Sterimol/B2: 2.37974  Sterimol/B3: 3.26095
  Sterimol/B4: 6.20035  Sterimol/L: 18.6995 
 
 Surface and Volume Properties
  Accessible surface: 556.396  Positive charged surface: 262.008  Negative charged surface: 294.388  Volume: 272.75
  Hydrophobic surface: 466.531  Hydrophilic surface: 89.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.