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


TIMTEC-ZINC00011957

 MMsINC code: MMs03944474
Type: Ionized
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2[nH]c[n+](c2cc1Cl)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/p+1/t9-,10+,11+,12-/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)=31.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.77889  SlogP: 0.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113817  Sterimol/B1: 3.00502  Sterimol/B2: 3.78368  Sterimol/B3: 3.91283
  Sterimol/B4: 5.85153  Sterimol/L: 14.5214 
 
 Surface and Volume Properties
  Accessible surface: 475.619  Positive charged surface: 247.563  Negative charged surface: 228.056  Volume: 253.875
  Hydrophobic surface: 317.314  Hydrophilic surface: 158.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  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:


MMs03944473
TIMTEC-ZINC00011957