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


PUBCHEM-ZINC02042962

 MMsINC code: MMs02863854
Type: Ionized
Formula: C11H26NO+
SMILES:   OCC([NH+](CCCC)CCCC)C
InChI:   InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)11(3)10-13/h11,13H,4-10H2,1-3H3/p+1/t11-/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)=16.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -1.67711  SlogP: 0.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200184  Sterimol/B1: 2.35688  Sterimol/B2: 4.0127  Sterimol/B3: 4.08201
  Sterimol/B4: 7.826  Sterimol/L: 12.9177 
 
 Surface and Volume Properties
  Accessible surface: 468.809  Positive charged surface: 384.665  Negative charged surface: 84.1439  Volume: 231.75
  Hydrophobic surface: 364.397  Hydrophilic surface: 104.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02863853
PUBCHEM-ZINC02042962