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


ACROSORGANICS-ZINC01681819

 MMsINC code: MMs00010806
Type: Ionized
Formula: C4H10NO+
SMILES:   OCC[NH+]1CC1
InChI:   InChI=1/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2/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)=30.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.13 g/mol  logS: 0.58966  SlogP: -2.1228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190468  Sterimol/B1: 2.70186  Sterimol/B2: 2.8814  Sterimol/B3: 3.13655
  Sterimol/B4: 3.58739  Sterimol/L: 8.40628 
 
 Surface and Volume Properties
  Accessible surface: 268.245  Positive charged surface: 255.203  Negative charged surface: 13.0419  Volume: 98.625
  Hydrophobic surface: 199.037  Hydrophilic surface: 69.208
 
 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:


MMs00010805
ACROSORGANICS-ZINC01681819