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


NCID-ZINC01674056

MMsINC code: MMs02309781

Type: Neutral
Formula: C17H16BrNO2
SMILES:   BrC(CNC(=O)C(O)(c1ccccc1)c1ccccc1)=C
InChI:   InChI=1/C17H16BrNO2/c1-13(18)12-19-16(20)17(21,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,21H,1,12H2,(H,19,20)

Download   format file 
Drug Similarity  |  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)=90.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.224 g/mol  logS: -4.75168  SlogP: 3.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210091  Sterimol/B1: 3.57137  Sterimol/B2: 3.71179  Sterimol/B3: 3.95827
  Sterimol/B4: 7.79369  Sterimol/L: 13.8421 
 
 Surface and Volume Properties
  Accessible surface: 549.664  Positive charged surface: 262.345  Negative charged surface: 287.319  Volume: 298.375
  Hydrophobic surface: 460.988  Hydrophilic surface: 88.676
 
 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: no related molecules available.