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


PUBCHEM-ZINC00978589

 MMsINC code: MMs02747991
Type: Neutral
Formula: C17H12Br2O5
SMILES:   Brc1c2c(occ2C(=O)c2cc(OC)ccc2OC)cc(Br)c1O
InChI:   InChI=1/C17H12Br2O5/c1-22-8-3-4-12(23-2)9(5-8)16(20)10-7-24-13-6-11(18)17(21)15(19)14(10)13/h3-7,21H,1-2H3

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)=103.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.086 g/mol  logS: -6.82261  SlogP: 4.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181045  Sterimol/B1: 2.49846  Sterimol/B2: 4.27566  Sterimol/B3: 5.12046
  Sterimol/B4: 9.11305  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 575.652  Positive charged surface: 297.438  Negative charged surface: 274.964  Volume: 325.25
  Hydrophobic surface: 491.02  Hydrophilic surface: 84.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.