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


ACROSORGANICS-ZINC05020021

 MMsINC code: MMs00018653
Type: Neutral
Formula: C6H11NO
SMILES:   O=C1N(C)C(CC1)C
InChI:   InChI=1/C6H11NO/c1-5-3-4-6(8)7(5)2/h5H,3-4H2,1-2H3/t5-/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)=8.01845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.16 g/mol  logS: -0.21686  SlogP: 0.6271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192659  Sterimol/B1: 2.48066  Sterimol/B2: 2.56256  Sterimol/B3: 3.27194
  Sterimol/B4: 6.12066  Sterimol/L: 7.95667 
 
 Surface and Volume Properties
  Accessible surface: 294.868  Positive charged surface: 225.279  Negative charged surface: 69.5888  Volume: 123.875
  Hydrophobic surface: 230.872  Hydrophilic surface: 63.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.