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


SIAL-ZINC01319834

 MMsINC code: MMs03913763
Type: Ionized
Formula: C12H11Cl2N2O4-
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H11Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-18H,3H2/q-1/t9-,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)=58.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.136 g/mol  logS: -2.80328  SlogP: 1.4883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112833  Sterimol/B1: 2.629  Sterimol/B2: 3.70936  Sterimol/B3: 3.85564
  Sterimol/B4: 6.28229  Sterimol/L: 14.646 
 
 Surface and Volume Properties
  Accessible surface: 482.066  Positive charged surface: 226.928  Negative charged surface: 255.138  Volume: 252.375
  Hydrophobic surface: 335.752  Hydrophilic surface: 146.314
 
 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:


MMs03913762
SIAL-ZINC01319834