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


NCID-ZINC01592433

 MMsINC code: MMs02246954
Type: Neutral
Formula: C12H13BrO
SMILES:   BrC(C(=O)\C=C\c1ccccc1)(C)C
InChI:   InChI=1/C12H13BrO/c1-12(2,13)11(14)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+

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)=56.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.139 g/mol  logS: -3.94356  SlogP: 3.8623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511672  Sterimol/B1: 2.90691  Sterimol/B2: 3.29458  Sterimol/B3: 4.07461
  Sterimol/B4: 4.51126  Sterimol/L: 13.5166 
 
 Surface and Volume Properties
  Accessible surface: 435.214  Positive charged surface: 203.453  Negative charged surface: 231.761  Volume: 220.125
  Hydrophobic surface: 306.664  Hydrophilic surface: 128.55
 
 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.