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


PUBCHEM-ZINC02047014

 MMsINC code: MMs02865224
Type: Neutral
Formula: C11H13BrN2O4
SMILES:   BrCCOC(=O)C(N)c1ccc(N)cc1C(O)=O
InChI:   InChI=1/C11H13BrN2O4/c12-3-4-18-11(17)9(14)7-2-1-6(13)5-8(7)10(15)16/h1-2,5,9H,3-4,13-14H2,(H,15,16)/t9-/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)=78.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.139 g/mol  logS: -2.24178  SlogP: 1.0004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172541  Sterimol/B1: 2.77264  Sterimol/B2: 4.17382  Sterimol/B3: 4.40323
  Sterimol/B4: 5.69746  Sterimol/L: 12.5555 
 
 Surface and Volume Properties
  Accessible surface: 459.88  Positive charged surface: 276.171  Negative charged surface: 183.709  Volume: 244.5
  Hydrophobic surface: 191.398  Hydrophilic surface: 268.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02865225
PUBCHEM-ZINC02047014