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


ACROSORGANICS-ZINC01555527

 MMsINC code: MMs00009168
Type: Ionized
Formula: C4H12NO+
SMILES:   OCC([NH3+])(C)C
InChI:   InChI=1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3/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)=22.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.29061  SlogP: -1.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.648874  Sterimol/B1: 2.37113  Sterimol/B2: 2.39034  Sterimol/B3: 3.90798
  Sterimol/B4: 4.91274  Sterimol/L: 7.8467 
 
 Surface and Volume Properties
  Accessible surface: 273.133  Positive charged surface: 223.919  Negative charged surface: 49.2138  Volume: 105.625
  Hydrophobic surface: 133.215  Hydrophilic surface: 139.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00009167
ACROSORGANICS-ZINC01555527