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


ACROSORGANICS-ZINC01587812

 MMsINC code: MMs00009629
Type: Neutral
Formula: C4H11NO
SMILES:   OCC(N)CC
InChI:   InChI=1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/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)=8.62674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.39166  SlogP: -0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165246  Sterimol/B1: 2.676  Sterimol/B2: 3.09394  Sterimol/B3: 3.14094
  Sterimol/B4: 3.54662  Sterimol/L: 9.39285 
 
 Surface and Volume Properties
  Accessible surface: 271.179  Positive charged surface: 217.735  Negative charged surface: 53.4437  Volume: 100.75
  Hydrophobic surface: 148.656  Hydrophilic surface: 122.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00009630
ACROSORGANICS-ZINC01587812