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


IFLAB-ZINC01803126

 MMsINC code: MMs01986970
Type: Neutral
Formula: C10H9BrO2
SMILES:   Brc1cc(\C=C\C(=O)C)c(O)cc1
InChI:   InChI=1/C10H9BrO2/c1-7(12)2-3-8-6-9(11)4-5-10(8)13/h2-6,13H,1H3/b3-2+

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)=42.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.084 g/mol  logS: -2.93141  SlogP: 2.7569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012077  Sterimol/B1: 2.26922  Sterimol/B2: 2.49679  Sterimol/B3: 4.70198
  Sterimol/B4: 5.20069  Sterimol/L: 12.3022 
 
 Surface and Volume Properties
  Accessible surface: 406.651  Positive charged surface: 172.409  Negative charged surface: 234.242  Volume: 191
  Hydrophobic surface: 321.981  Hydrophilic surface: 84.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.