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


NCID-ZINC01621046

 MMsINC code: MMs02268998
Type: Neutral
Formula: C10H12Br2O
SMILES:   Brc1cc(cc(Br)c1O)C(C)(C)C
InChI:   InChI=1/C10H12Br2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/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)=54.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.013 g/mol  logS: -5.22329  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156362  Sterimol/B1: 2.38826  Sterimol/B2: 4.28404  Sterimol/B3: 4.85805
  Sterimol/B4: 5.72833  Sterimol/L: 10.5391 
 
 Surface and Volume Properties
  Accessible surface: 427.334  Positive charged surface: 173.023  Negative charged surface: 254.311  Volume: 219.875
  Hydrophobic surface: 339.422  Hydrophilic surface: 87.912
 
 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.