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


ALFAAESAR-ZINC02163687

 MMsINC code: MMs00022638
Type: Neutral
Formula: C9H9BrO2
SMILES:   BrC(C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H9BrO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/t6-/m0/s1

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)=32.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.073 g/mol  logS: -2.74858  SlogP: 2.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687721  Sterimol/B1: 2.38941  Sterimol/B2: 3.1027  Sterimol/B3: 4.21841
  Sterimol/B4: 5.01266  Sterimol/L: 11.8536 
 
 Surface and Volume Properties
  Accessible surface: 377.855  Positive charged surface: 176.841  Negative charged surface: 201.014  Volume: 178.625
  Hydrophobic surface: 181.916  Hydrophilic surface: 195.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00022639
ALFAAESAR-ZINC02163687