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


MDPI-ZINC03843051

 MMsINC code: MMs02176556
Type: Neutral
Formula: C8H11BrO5
SMILES:   BrCC(O)C1OC(=O)C(OC)=C1OC
InChI:   InChI=1/C8H11BrO5/c1-12-6-5(4(10)3-9)14-8(11)7(6)13-2/h4-5,10H,3H2,1-2H3/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)=53.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.075 g/mol  logS: -1.71718  SlogP: 0.172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159079  Sterimol/B1: 2.26786  Sterimol/B2: 2.73612  Sterimol/B3: 3.9918
  Sterimol/B4: 7.12349  Sterimol/L: 12.2321 
 
 Surface and Volume Properties
  Accessible surface: 409.191  Positive charged surface: 243.524  Negative charged surface: 165.667  Volume: 196.5
  Hydrophobic surface: 209.943  Hydrophilic surface: 199.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.