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


SIAL-ZINC04800344

 MMsINC code: MMs03925917
Type: Neutral
Formula: C6H8Br2O2
SMILES:   BrC(C(Br)\C=C\C(O)=O)C
InChI:   InChI=1/C6H8Br2O2/c1-4(7)5(8)2-3-6(9)10/h2-5H,1H3,(H,9,10)/b3-2+/t4-,5+/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)=14.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.936 g/mol  logS: -2.60647  SlogP: 3.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105424  Sterimol/B1: 2.82435  Sterimol/B2: 3.25392  Sterimol/B3: 4.17629
  Sterimol/B4: 4.80999  Sterimol/L: 11.5219 
 
 Surface and Volume Properties
  Accessible surface: 373.138  Positive charged surface: 141.496  Negative charged surface: 231.642  Volume: 173.25
  Hydrophobic surface: 98.2351  Hydrophilic surface: 274.9029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03925918
SIAL-ZINC04800344