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


NCID-ZINC05808138

 MMsINC code: MMs02498176
Type: Neutral
Formula: C18H21NO2P+
SMILES:   [P+]1(CCCCC1)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C18H21NO2P/c20-19(21)17-11-9-16(10-12-17)15-22(13-5-2-6-14-22)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-15H2/q+1

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)=75.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -4.2575  SlogP: 4.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186033  Sterimol/B1: 2.43201  Sterimol/B2: 2.91066  Sterimol/B3: 4.63199
  Sterimol/B4: 8.90051  Sterimol/L: 13.9759 
 
 Surface and Volume Properties
  Accessible surface: 524.271  Positive charged surface: 294.783  Negative charged surface: 229.488  Volume: 310
  Hydrophobic surface: 442.554  Hydrophilic surface: 81.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.