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


NCID-ZINC04900476

 MMsINC code: MMs02414987
Type: Neutral
Formula: C19H12Br2O
SMILES:   Brc1cc-2c(cc1)C(O)(c1c-2cc(Br)cc1)c1ccccc1
InChI:   InChI=1/C19H12Br2O/c20-13-6-8-17-15(10-13)16-11-14(21)7-9-18(16)19(17,22)12-4-2-1-3-5-12/h1-11,22H

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)=88.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.112 g/mol  logS: -7.65336  SlogP: 5.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204731  Sterimol/B1: 2.9392  Sterimol/B2: 5.26416  Sterimol/B3: 5.32129
  Sterimol/B4: 7.47131  Sterimol/L: 12.8397 
 
 Surface and Volume Properties
  Accessible surface: 554.777  Positive charged surface: 188.529  Negative charged surface: 358.527  Volume: 315.625
  Hydrophobic surface: 523.07  Hydrophilic surface: 31.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.