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


ACROSORGANICS-ZINC04291214

 MMsINC code: MMs00018224
Type: Neutral
Formula: C10H12BrFO
SMILES:   BrCCCCOc1ccc(F)cc1
InChI:   InChI=1/C10H12BrFO/c11-7-1-2-8-13-10-5-3-9(12)4-6-10/h3-6H,1-2,7-8H2

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)=28.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.107 g/mol  logS: -3.22731  SlogP: 3.3796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233331  Sterimol/B1: 2.37413  Sterimol/B2: 2.37601  Sterimol/B3: 2.54528
  Sterimol/B4: 5.26509  Sterimol/L: 15.1217 
 
 Surface and Volume Properties
  Accessible surface: 433.001  Positive charged surface: 219.206  Negative charged surface: 213.795  Volume: 199.25
  Hydrophobic surface: 331.273  Hydrophilic surface: 101.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.