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


PUBCHEM-ZINC05828320

 MMsINC code: MMs03403848
Type: Neutral
Formula: C8H18Br2N2O2
SMILES:   BrCCNCC(O)C(O)CNCCBr
InChI:   InChI=1/C8H18Br2N2O2/c9-1-3-11-5-7(13)8(14)6-12-4-2-10/h7-8,11-14H,1-6H2/t7-,8-/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)=41.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.052 g/mol  logS: -0.9064  SlogP: -0.3228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479541  Sterimol/B1: 2.782  Sterimol/B2: 2.97206  Sterimol/B3: 3.32986
  Sterimol/B4: 3.59197  Sterimol/L: 18.6259 
 
 Surface and Volume Properties
  Accessible surface: 518.74  Positive charged surface: 289.57  Negative charged surface: 229.171  Volume: 245.25
  Hydrophobic surface: 228.718  Hydrophilic surface: 290.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03403849
PUBCHEM-ZINC05828320