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


IFLAB-ZINC00630524

 MMsINC code: MMs01979459
Type: Neutral
Formula: C18H16BrNO3
SMILES:   Brc1ccc(cc1)-c1cnoc1-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C18H16BrNO3/c1-3-11-8-14(16(21)9-17(11)22-2)18-15(10-20-23-18)12-4-6-13(19)7-5-12/h4-10,21H,3H2,1-2H3

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)=92.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.234 g/mol  logS: -6.3073  SlogP: 5.04767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202587  Sterimol/B1: 2.25542  Sterimol/B2: 3.61582  Sterimol/B3: 6.55747
  Sterimol/B4: 7.73033  Sterimol/L: 13.4212 
 
 Surface and Volume Properties
  Accessible surface: 571.681  Positive charged surface: 328.905  Negative charged surface: 242.776  Volume: 318.125
  Hydrophobic surface: 474.961  Hydrophilic surface: 96.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.