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


ASINEX-ZINC00795554

 MMsINC code: MMs00167223
Type: Neutral
Formula: C17H10ClF3N2O3
SMILES:   Clc1ccccc1-c1c(n[nH]c1C(F)(F)F)-c1ccc2OCOc2c1O
InChI:   InChI=1/C17H10ClF3N2O3/c18-10-4-2-1-3-8(10)12-13(22-23-16(12)17(19,20)21)9-5-6-11-15(14(9)24)26-7-25-11/h1-6,24H,7H2,(H,22,23)

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)=102.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.725 g/mol  logS: -6.17939  SlogP: 5.1617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093535  Sterimol/B1: 2.4258  Sterimol/B2: 3.21179  Sterimol/B3: 5.98573
  Sterimol/B4: 7.81064  Sterimol/L: 13.7874 
 
 Surface and Volume Properties
  Accessible surface: 526.98  Positive charged surface: 263.31  Negative charged surface: 263.671  Volume: 296.5
  Hydrophobic surface: 296.603  Hydrophilic surface: 230.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.