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


ENAMINE-ZINC00100710

 MMsINC code: MMs01224034
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1cc(ccc1)\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C11H8BrNO2/c1-15-11(14)9(7-13)5-8-3-2-4-10(12)6-8/h2-6H,1H3/b9-5+

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)=48.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -3.74978  SlogP: 2.52908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021036  Sterimol/B1: 2.76548  Sterimol/B2: 3.02244  Sterimol/B3: 4.10275
  Sterimol/B4: 5.02757  Sterimol/L: 13.4964 
 
 Surface and Volume Properties
  Accessible surface: 431.234  Positive charged surface: 212.198  Negative charged surface: 219.035  Volume: 211.75
  Hydrophobic surface: 335.813  Hydrophilic surface: 95.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.