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


NCID-ZINC05086461

 MMsINC code: MMs02439448
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9+,10+,11+/m0/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)=102.067 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: 0.0912528  Sterimol/B1: 2.89771  Sterimol/B2: 3.86646  Sterimol/B3: 5.56734
  Sterimol/B4: 5.977  Sterimol/L: 12.7363 
 
 Surface and Volume Properties
  Accessible surface: 482.016  Positive charged surface: 217.496  Negative charged surface: 264.52  Volume: 266.125
  Hydrophobic surface: 320.845  Hydrophilic surface: 161.171
 
 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


MMs02439449
NCID-ZINC05086461