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


IBS-ZINC02130873

 MMsINC code: MMs01792852
Type: Neutral
Formula: C16H14Br2N2O6
SMILES:   BrC1C(O)C(OC1N1C=C(Br)C(=O)NC1=O)COC(=O)c1ccccc1
InChI:   InChI=1/C16H14Br2N2O6/c17-9-6-20(16(24)19-13(9)22)14-11(18)12(21)10(26-14)7-25-15(23)8-4-2-1-3-5-8/h1-6,10-12,14,21H,7H2,(H,19,22,24)/t10-,11-,12-,14-/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)=85.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.104 g/mol  logS: -4.70541  SlogP: 2.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638376  Sterimol/B1: 3.19673  Sterimol/B2: 4.19853  Sterimol/B3: 5.31951
  Sterimol/B4: 6.88201  Sterimol/L: 16.1203 
 
 Surface and Volume Properties
  Accessible surface: 626.291  Positive charged surface: 282.74  Negative charged surface: 343.551  Volume: 341.125
  Hydrophobic surface: 390.166  Hydrophilic surface: 236.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.