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


CHEMBRIDGE-ZINC00276640

 MMsINC code: MMs00600200
Type: Neutral
Formula: C15H12BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C\Nc1ccc(O)cc1
InChI:   InChI=1/C15H12BrNO2/c16-12-3-1-11(2-4-12)15(19)9-10-17-13-5-7-14(18)8-6-13/h1-10,17-18H/b10-9+

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)=77.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.2816  SlogP: 3.9632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00117016  Sterimol/B1: 2.19175  Sterimol/B2: 2.23035  Sterimol/B3: 2.52936
  Sterimol/B4: 5.32978  Sterimol/L: 18.4783 
 
 Surface and Volume Properties
  Accessible surface: 521.97  Positive charged surface: 222.255  Negative charged surface: 299.714  Volume: 262.75
  Hydrophobic surface: 417.67  Hydrophilic surface: 104.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00600201
CHEMBRIDGE-ZINC00276640