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


ALFAAESAR-ZINC00394775

 MMsINC code: MMs00020908
Type: Neutral
Formula: C6H10O2
SMILES:   O1C(CCC1=O)CC
InChI:   InChI=1/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m0/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)=8.68156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.76022  SlogP: 1.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148197  Sterimol/B1: 2.84938  Sterimol/B2: 3.05853  Sterimol/B3: 3.63038
  Sterimol/B4: 3.69126  Sterimol/L: 9.48102 
 
 Surface and Volume Properties
  Accessible surface: 294.661  Positive charged surface: 201.887  Negative charged surface: 92.7734  Volume: 117.875
  Hydrophobic surface: 204.318  Hydrophilic surface: 90.343
 
 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.