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


ENAMINE-ZINC03268114

 MMsINC code: MMs01340753
Type: Neutral
Formula: C10H11BrO3
SMILES:   Brc1ccc(OCCCC(O)=O)cc1
InChI:   InChI=1/C10H11BrO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(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)=24.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.099 g/mol  logS: -2.60518  SlogP: 2.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016195  Sterimol/B1: 2.37444  Sterimol/B2: 2.37742  Sterimol/B3: 2.54242
  Sterimol/B4: 5.2536  Sterimol/L: 15.9807 
 
 Surface and Volume Properties
  Accessible surface: 441.285  Positive charged surface: 221.365  Negative charged surface: 219.92  Volume: 203.625
  Hydrophobic surface: 335.253  Hydrophilic surface: 106.032
 
 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


MMs01340754
ENAMINE-ZINC03268114