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


PUBCHEM-ZINC01532356

 MMsINC code: MMs02813581
Type: Ionized
Formula: C16H26NO3+
SMILES:   O(C(=O)C(CO)c1ccccc1)CCC[NH+](CC)CC
InChI:   InChI=1/C16H25NO3/c1-3-17(4-2)11-8-12-20-16(19)15(13-18)14-9-6-5-7-10-14/h5-7,9-10,15,18H,3-4,8,11-13H2,1-2H3/p+1/t15-/m1/s1

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)=40.3683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.22979  SlogP: 0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575242  Sterimol/B1: 2.1821  Sterimol/B2: 3.45122  Sterimol/B3: 4.01987
  Sterimol/B4: 6.70222  Sterimol/L: 17.3917 
 
 Surface and Volume Properties
  Accessible surface: 582.863  Positive charged surface: 411.681  Negative charged surface: 171.183  Volume: 302
  Hydrophobic surface: 462.398  Hydrophilic surface: 120.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02813580
PUBCHEM-ZINC01532356