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


NCID-ZINC05086463

 MMsINC code: MMs02439451
Type: Ionized
Formula: C12H10Cl3N2O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H10Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-19H,3H2/q-1/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)=60.4893 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: 0.126933  Sterimol/B1: 3.38549  Sterimol/B2: 3.72797  Sterimol/B3: 4.2489
  Sterimol/B4: 5.8406  Sterimol/L: 14.8359 
 
 Surface and Volume Properties
  Accessible surface: 494.201  Positive charged surface: 195.955  Negative charged surface: 298.245  Volume: 265.75
  Hydrophobic surface: 344.136  Hydrophilic surface: 150.065
 
 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:


MMs02439450
NCID-ZINC05086463