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


ENAMINE-ZINC05510206

MMsINC code: MMs01618285

Type: Neutral
Formula: C17H17ClN2O5
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)N(Cc1cccc(OC)c1OC)C
InChI:   InChI=1/C17H17ClN2O5/c1-19(10-12-5-4-6-15(24-2)16(12)25-3)17(21)11-7-8-13(18)14(9-11)20(22)23/h4-9H,10H2,1-3H3

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)=139.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.785 g/mol  logS: -4.8182  SlogP: 3.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148938  Sterimol/B1: 2.26694  Sterimol/B2: 3.09157  Sterimol/B3: 5.26219
  Sterimol/B4: 8.02224  Sterimol/L: 15.7329 
 
 Surface and Volume Properties
  Accessible surface: 571.754  Positive charged surface: 347.254  Negative charged surface: 224.5  Volume: 318.5
  Hydrophobic surface: 469.265  Hydrophilic surface: 102.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.