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


PUBCHEM-ZINC04187174

 MMsINC code: MMs03097320
Type: Neutral
Formula: C24H33NO3
SMILES:   O(CCCCCCCCCC#CC#CCCCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-24-20-18-23(19-21-24)25(26)27/h18-21H,2-5,10-17,22H2,1H3

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)=50.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -9.63867  SlogP: 6.68152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496602  Sterimol/B1: 2.37505  Sterimol/B2: 2.37661  Sterimol/B3: 3.98793
  Sterimol/B4: 4.03838  Sterimol/L: 32.0959 
 
 Surface and Volume Properties
  Accessible surface: 836.575  Positive charged surface: 532.634  Negative charged surface: 247.667  Volume: 418.5
  Hydrophobic surface: 690.149  Hydrophilic surface: 146.426
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.