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


CHEMBRIDGE-ZINC04311982

 MMsINC code: MMs00767974
Type: Neutral
Formula: C10H9BrN2O5
SMILES:   Brc1cc(cnc1)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C10H9BrN2O5/c11-6-1-5(3-12-4-6)9(16)13-7(10(17)18)2-8(14)15/h1,3-4,7H,2H2,(H,13,16)(H,14,15)(H,17,18)/t7-/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)=37.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.095 g/mol  logS: -1.23686  SlogP: 0.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957974  Sterimol/B1: 2.63698  Sterimol/B2: 3.98586  Sterimol/B3: 4.02127
  Sterimol/B4: 5.54648  Sterimol/L: 13.3958 
 
 Surface and Volume Properties
  Accessible surface: 466.003  Positive charged surface: 232.376  Negative charged surface: 233.627  Volume: 229.125
  Hydrophobic surface: 247.439  Hydrophilic surface: 218.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00767975
CHEMBRIDGE-ZINC04311982