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


CHEMDIV-ZINC00133874

 MMsINC code: MMs00834303
Type: Neutral
Formula: C10H11BrO3
SMILES:   Brc1ccc(OC(C(O)=O)(C)C)cc1
InChI:   InChI=1/C10H11BrO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

Download   format file 
Drug Similarity  |  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)=84.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.099 g/mol  logS: -3.17591  SlogP: 2.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145835  Sterimol/B1: 2.16261  Sterimol/B2: 3.70658  Sterimol/B3: 4.162
  Sterimol/B4: 4.96685  Sterimol/L: 12.4308 
 
 Surface and Volume Properties
  Accessible surface: 411.701  Positive charged surface: 191.131  Negative charged surface: 220.569  Volume: 198.625
  Hydrophobic surface: 298.43  Hydrophilic surface: 113.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00834304
CHEMDIV-ZINC00133874