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


PUBCHEM-ZINC02980677

 MMsINC code: MMs02973024
Type: Ionized
Formula: C15H26NO4+
SMILES:   O(CCOCC[NH2+]C(C)C)c1c(OC)cccc1OC
InChI:   InChI=1/C15H25NO4/c1-12(2)16-8-9-19-10-11-20-15-13(17-3)6-5-7-14(15)18-4/h5-7,12,16H,8-11H2,1-4H3/p+1

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)=71.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.376 g/mol  logS: -2.07563  SlogP: 1.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083064  Sterimol/B1: 2.75211  Sterimol/B2: 4.28447  Sterimol/B3: 4.56601
  Sterimol/B4: 5.65306  Sterimol/L: 14.6628 
 
 Surface and Volume Properties
  Accessible surface: 552.715  Positive charged surface: 466.264  Negative charged surface: 86.4511  Volume: 300.5
  Hydrophobic surface: 494.214  Hydrophilic surface: 58.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02973023
PUBCHEM-ZINC02980677