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


NCID-ZINC01707297

 MMsINC code: MMs02335540
Type: Neutral
Formula: C8H12Br2O4
SMILES:   BrC(CCCCC(Br)C(O)=O)C(O)=O
InChI:   InChI=1/C8H12Br2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/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)=19.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.988 g/mol  logS: -2.57636  SlogP: 3.0828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613757  Sterimol/B1: 2.75329  Sterimol/B2: 3.30504  Sterimol/B3: 3.84581
  Sterimol/B4: 4.24654  Sterimol/L: 14.8599 
 
 Surface and Volume Properties
  Accessible surface: 457.619  Positive charged surface: 191.759  Negative charged surface: 265.859  Volume: 223.375
  Hydrophobic surface: 121.539  Hydrophilic surface: 336.08
 
 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


MMs02335541
NCID-ZINC01707297