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


CHEMBRIDGE-ZINC00120455

 MMsINC code: MMs00589352
Type: Neutral
Formula: C10H12Br2O
SMILES:   Brc1cc(Br)cc(C(C)(C)C)c1O
InChI:   InChI=1/C10H12Br2O/c1-10(2,3)7-4-6(11)5-8(12)9(7)13/h4-5,13H,1-3H3

Download   format file 
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)=55.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.013 g/mol  logS: -4.90984  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192876  Sterimol/B1: 3.52356  Sterimol/B2: 3.58643  Sterimol/B3: 3.71757
  Sterimol/B4: 6.40534  Sterimol/L: 9.93393 
 
 Surface and Volume Properties
  Accessible surface: 425.53  Positive charged surface: 163.427  Negative charged surface: 262.103  Volume: 220.25
  Hydrophobic surface: 350.398  Hydrophilic surface: 75.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.