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


PUBCHEM-ZINC05932927

 MMsINC code: MMs03450870
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1c2nc(Cl)n(c2ccc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-2-5-8(7(4)14)16-12(15)17(5)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-20H,3H2/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)=88.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.589 g/mol  logS: -4.06779  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911412  Sterimol/B1: 2.56183  Sterimol/B2: 3.13344  Sterimol/B3: 4.15824
  Sterimol/B4: 5.67893  Sterimol/L: 14.8354 
 
 Surface and Volume Properties
  Accessible surface: 509.158  Positive charged surface: 235.906  Negative charged surface: 273.252  Volume: 268.75
  Hydrophobic surface: 332.444  Hydrophilic surface: 176.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03450871
PUBCHEM-ZINC05932927