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


IBS-ZINC06757795

 MMsINC code: MMs01968573
Type: Neutral
Formula: C16H12BrNO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C)-c1ccc(O)cc1O
InChI:   InChI=1/C16H12BrNO3/c1-9-15(10-2-4-11(17)5-3-10)16(21-18-9)13-7-6-12(19)8-14(13)20/h2-8,19-20H,1H3

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)=97.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.18 g/mol  logS: -5.53267  SlogP: 4.49072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880631  Sterimol/B1: 2.72567  Sterimol/B2: 3.41531  Sterimol/B3: 3.42892
  Sterimol/B4: 9.2793  Sterimol/L: 12.0487 
 
 Surface and Volume Properties
  Accessible surface: 516.989  Positive charged surface: 249.074  Negative charged surface: 267.915  Volume: 276.75
  Hydrophobic surface: 396.791  Hydrophilic surface: 120.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.