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


NCID-ZINC01603722

 MMsINC code: MMs02256359
Type: Neutral
Formula: C4H9NO
SMILES:   O=CN(CC)C
InChI:   InChI=1/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3

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)=0.92504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.11939  SlogP: 0.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233691  Sterimol/B1: 2.1065  Sterimol/B2: 3.18704  Sterimol/B3: 3.27665
  Sterimol/B4: 3.90657  Sterimol/L: 8.17347 
 
 Surface and Volume Properties
  Accessible surface: 260.571  Positive charged surface: 206.726  Negative charged surface: 53.8454  Volume: 99.125
  Hydrophobic surface: 180.096  Hydrophilic surface: 80.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.