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


NCID-ZINC04715455

 MMsINC code: MMs02396516
Type: Tautomer
Formula: C18H17BrO6
SMILES:   Brc1c(O)c(C(=O)\C=C(\O)/c2ccc(OC)cc2)c(OC)cc1OC
InChI:   InChI=1/C18H17BrO6/c1-23-11-6-4-10(5-7-11)12(20)8-13(21)16-14(24-2)9-15(25-3)17(19)18(16)22/h4-9,20,22H,1-3H3/b12-8+

Download   format file 
Drug Similarity  |  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)=162.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.232 g/mol  logS: -4.51717  SlogP: 3.9623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461114  Sterimol/B1: 2.60154  Sterimol/B2: 2.83417  Sterimol/B3: 4.21319
  Sterimol/B4: 8.37731  Sterimol/L: 16.2744 
 
 Surface and Volume Properties
  Accessible surface: 605.651  Positive charged surface: 411.306  Negative charged surface: 194.344  Volume: 331.625
  Hydrophobic surface: 509.228  Hydrophilic surface: 96.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02396512
NCID-ZINC04715455