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


PUBCHEM-ZINC05932927

 MMsINC code: MMs03450871
Type: Ionized
Formula: C12H10Cl3N2O4-
SMILES:   Clc1c2nc(Cl)n(c2ccc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H10Cl3N2O4/c13-4-1-2-5-8(7(4)14)16-12(15)17(5)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-19H,3H2/q-1/t6-,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)=61.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.581 g/mol  logS: -4.13931  SlogP: 2.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693897  Sterimol/B1: 2.63908  Sterimol/B2: 3.15081  Sterimol/B3: 4.06018
  Sterimol/B4: 5.95035  Sterimol/L: 14.716 
 
 Surface and Volume Properties
  Accessible surface: 484.972  Positive charged surface: 185.822  Negative charged surface: 299.15  Volume: 264.375
  Hydrophobic surface: 344.713  Hydrophilic surface: 140.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03450870
PUBCHEM-ZINC05932927