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


PUBCHEM-ZINC05117010

 MMsINC code: MMs03204636
Type: Ionized
Formula: C12H10Cl3N2O4-
SMILES:   Clc1c(Cl)c2ncn(c2cc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H10Cl3N2O4/c13-4-1-5-9(8(15)7(4)14)16-3-17(5)12-11(20)10(19)6(2-18)21-12/h1,3,6,10-12,18-19H,2H2/q-1/t6-,10-,11-,12-/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)=61.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.581 g/mol  logS: -3.53757  SlogP: 2.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573994  Sterimol/B1: 2.53547  Sterimol/B2: 3.58487  Sterimol/B3: 3.59045
  Sterimol/B4: 5.92223  Sterimol/L: 14.402 
 
 Surface and Volume Properties
  Accessible surface: 492.727  Positive charged surface: 201.212  Negative charged surface: 291.515  Volume: 264.625
  Hydrophobic surface: 357.074  Hydrophilic surface: 135.653
 
 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:


MMs03204635
PUBCHEM-ZINC05117010