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


NCID-ZINC01761527

 MMsINC code: MMs02367552
Type: Neutral
Formula: C17H18Br2O6
SMILES:   Brc1c(OC)c(OC)c(OC)cc1Oc1c(OC)cc(Br)cc1OC
InChI:   InChI=1/C17H18Br2O6/c1-20-11-6-9(18)7-12(21-2)15(11)25-10-8-13(22-3)16(23-4)17(24-5)14(10)19/h6-8H,1-5H3

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)=133.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.133 g/mol  logS: -5.60027  SlogP: 5.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2409  Sterimol/B1: 2.40924  Sterimol/B2: 4.8427  Sterimol/B3: 6.08993
  Sterimol/B4: 8.95454  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 641.302  Positive charged surface: 430.654  Negative charged surface: 210.647  Volume: 359.5
  Hydrophobic surface: 617.827  Hydrophilic surface: 23.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.