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


CHEMSTAR-ZINC03145204

 MMsINC code: MMs01084051
Type: Neutral
Formula: C19H33NO3P+
SMILES:   P(OCC[N+](CCC)(C)C)(=O)(C1(O)CCCCC1)c1ccccc1
InChI:   InChI=1/C19H33NO3P/c1-4-15-20(2,3)16-17-23-24(22,18-11-7-5-8-12-18)19(21)13-9-6-10-14-19/h5,7-8,11-12,21H,4,6,9-10,13-17H2,1-3H3/q+1/t24-/m0/s1

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)=118.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -2.80173  SlogP: 2.6755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185998  Sterimol/B1: 3.24314  Sterimol/B2: 4.20452  Sterimol/B3: 5.54681
  Sterimol/B4: 8.18681  Sterimol/L: 14.0994 
 
 Surface and Volume Properties
  Accessible surface: 599.884  Positive charged surface: 437.902  Negative charged surface: 161.982  Volume: 363.5
  Hydrophobic surface: 507.878  Hydrophilic surface: 92.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.