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


PUBCHEM-ZINC05851728

 MMsINC code: MMs03417162
Type: Ionized
Formula: C10H10BrO2-
SMILES:   BrC(CCc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C10H11BrO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/p-1/t9-/m1/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)=36.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.092 g/mol  logS: -2.9715  SlogP: 1.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968364  Sterimol/B1: 3.46866  Sterimol/B2: 3.50695  Sterimol/B3: 3.62434
  Sterimol/B4: 4.03434  Sterimol/L: 12.895 
 
 Surface and Volume Properties
  Accessible surface: 405.166  Positive charged surface: 169.936  Negative charged surface: 235.23  Volume: 195.375
  Hydrophobic surface: 244.628  Hydrophilic surface: 160.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs03417161
PUBCHEM-ZINC05851728