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


NCID-ZINC05105220

 MMsINC code: MMs02441528
Type: Neutral
Formula: C19H17BrO
SMILES:   Brc1cc(ccc1)\C=C/1\CC(c2c(cccc2)C\1=O)(C)C
InChI:   InChI=1/C19H17BrO/c1-19(2)12-14(10-13-6-5-7-15(20)11-13)18(21)16-8-3-4-9-17(16)19/h3-11H,12H2,1-2H3/b14-10+

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)=101.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.248 g/mol  logS: -6.47317  SlogP: 5.3967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110771  Sterimol/B1: 2.06335  Sterimol/B2: 3.04385  Sterimol/B3: 4.7284
  Sterimol/B4: 7.18638  Sterimol/L: 15.3502 
 
 Surface and Volume Properties
  Accessible surface: 532.481  Positive charged surface: 254.039  Negative charged surface: 278.442  Volume: 303.25
  Hydrophobic surface: 464.885  Hydrophilic surface: 67.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.