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


PUBCHEM-ZINC06691194

 MMsINC code: MMs03838690
Type: Neutral
Formula: C10H9BrO2
SMILES:   Brc1cc(ccc1)\C=C(\C(O)=O)/C
InChI:   InChI=1/C10H9BrO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5-

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)=44.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.084 g/mol  logS: -2.96744  SlogP: 2.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911747  Sterimol/B1: 3.05173  Sterimol/B2: 3.20944  Sterimol/B3: 3.25103
  Sterimol/B4: 5.61637  Sterimol/L: 11.0043 
 
 Surface and Volume Properties
  Accessible surface: 394.606  Positive charged surface: 184.95  Negative charged surface: 209.656  Volume: 191.5
  Hydrophobic surface: 321.67  Hydrophilic surface: 72.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03838691
PUBCHEM-ZINC06691194