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


CHEMSTAR-ZINC00046072

 MMsINC code: MMs01072406
Type: Neutral
Formula: C17H15NO
SMILES:   ON=C(\C=C\c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C17H15NO/c19-18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14,19H/b13-11+,14-12+

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)=87.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.313 g/mol  logS: -4.28455  SlogP: 4.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116094  Sterimol/B1: 2.21707  Sterimol/B2: 2.36071  Sterimol/B3: 3.01699
  Sterimol/B4: 7.94026  Sterimol/L: 16.5528 
 
 Surface and Volume Properties
  Accessible surface: 518.456  Positive charged surface: 258.984  Negative charged surface: 259.472  Volume: 261.75
  Hydrophobic surface: 442.431  Hydrophilic surface: 76.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.