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


PUBCHEM-ZINC04862149

 MMsINC code: MMs03179622
Type: Ionized
Formula: C4H12NO+
SMILES:   O(CC([NH3+])C)C
InChI:   InChI=1/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/p+1/t4-/m1/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)=11.0472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.27264  SlogP: -0.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212708  Sterimol/B1: 2.45315  Sterimol/B2: 2.4578  Sterimol/B3: 3.37311
  Sterimol/B4: 4.52426  Sterimol/L: 8.68517 
 
 Surface and Volume Properties
  Accessible surface: 283.629  Positive charged surface: 262.091  Negative charged surface: 21.5386  Volume: 105.875
  Hydrophobic surface: 198.999  Hydrophilic surface: 84.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03179621
PUBCHEM-ZINC04862149