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


PUBCHEM-ZINC05973676

 MMsINC code: MMs03469282
Type: Ionized
Formula: C13H30NO3+
SMILES:   O(C(OCCCC)C([NH2+]CCO)C)CCCC
InChI:   InChI=1/C13H29NO3/c1-4-6-10-16-13(17-11-7-5-2)12(3)14-8-9-15/h12-15H,4-11H2,1-3H3/p+1/t12-/m0/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)=29.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.387 g/mol  logS: -1.71217  SlogP: 0.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782502  Sterimol/B1: 2.40126  Sterimol/B2: 3.13611  Sterimol/B3: 3.50474
  Sterimol/B4: 9.91285  Sterimol/L: 15.6339 
 
 Surface and Volume Properties
  Accessible surface: 574.91  Positive charged surface: 480.246  Negative charged surface: 94.6639  Volume: 283.25
  Hydrophobic surface: 450.583  Hydrophilic surface: 124.327
 
 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:  
   
Parent related molecule:


MMs03469281
PUBCHEM-ZINC05973676