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


PUBCHEM-ZINC05663074

 MMsINC code: MMs03339402
Type: Ionized
Formula: C8H8BrN2O4-
SMILES:   Brc1noc(c1)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C8H9BrN2O4/c1-4(12)10-6(8(13)14)2-5-3-7(9)11-15-5/h3,6H,2H2,1H3,(H,10,12)(H,13,14)/p-1/t6-/m0/s1

Download   format file 
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)=16.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.066 g/mol  logS: -2.05705  SlogP: -0.76583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140165  Sterimol/B1: 2.33124  Sterimol/B2: 3.06369  Sterimol/B3: 3.10361
  Sterimol/B4: 7.69439  Sterimol/L: 11.1283 
 
 Surface and Volume Properties
  Accessible surface: 420.566  Positive charged surface: 157.645  Negative charged surface: 262.922  Volume: 198.125
  Hydrophobic surface: 267.544  Hydrophilic surface: 153.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03339401
PUBCHEM-ZINC05663074