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


NIH-ZINC02465506

 MMsINC code: MMs02523835
Type: Neutral
Formula: C15H11ClN2O3
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1occc1
InChI:   InChI=1/C15H11ClN2O3/c16-11-5-3-10(4-6-11)14-8-13(18-21-14)15(19)17-9-12-2-1-7-20-12/h1-8H,9H2,(H,17,19)

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)=53.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.717 g/mol  logS: -4.97922  SlogP: 3.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181601  Sterimol/B1: 2.86762  Sterimol/B2: 2.98868  Sterimol/B3: 3.50008
  Sterimol/B4: 5.14349  Sterimol/L: 18.8437 
 
 Surface and Volume Properties
  Accessible surface: 538.919  Positive charged surface: 234.585  Negative charged surface: 304.335  Volume: 266.25
  Hydrophobic surface: 436.274  Hydrophilic surface: 102.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.