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


KEYORGANICS-ZINC01394130

 MMsINC code: MMs02101905
Type: Neutral
Formula: C17H10Cl3NO3
SMILES:   Clc1ccccc1-c1onc(c1)COC(=O)c1ccc(Cl)cc1Cl
InChI:   InChI=1/C17H10Cl3NO3/c18-10-5-6-13(15(20)7-10)17(22)23-9-11-8-16(24-21-11)12-3-1-2-4-14(12)19/h1-8H,9H2

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)=85.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.63 g/mol  logS: -6.93183  SlogP: 5.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273986  Sterimol/B1: 2.25353  Sterimol/B2: 3.64619  Sterimol/B3: 4.70495
  Sterimol/B4: 6.87644  Sterimol/L: 16.5485 
 
 Surface and Volume Properties
  Accessible surface: 591.553  Positive charged surface: 221.51  Negative charged surface: 370.043  Volume: 310.5
  Hydrophobic surface: 530.112  Hydrophilic surface: 61.441
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.