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


PUBCHEM-ZINC05929777

 MMsINC code: MMs03448682
Type: Ionized
Formula: C12H10Cl3N2O3-
SMILES:   Clc1cc2n(C3OC(C)C(O)C3[O-])c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H10Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18H,1H3/q-1/t4-,9-,10-,11-/m1/s1

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)=50.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.582 g/mol  logS: -4.66906  SlogP: 3.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836884  Sterimol/B1: 2.55877  Sterimol/B2: 3.86865  Sterimol/B3: 4.35759
  Sterimol/B4: 5.57246  Sterimol/L: 14.8233 
 
 Surface and Volume Properties
  Accessible surface: 486.266  Positive charged surface: 177.31  Negative charged surface: 308.956  Volume: 260.25
  Hydrophobic surface: 353.358  Hydrophilic surface: 132.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03448681
PUBCHEM-ZINC05929777