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


ALFAAESAR-ZINC02027286

 MMsINC code: MMs00022396
Type: Neutral
Formula: C9H16O2
SMILES:   O1C(CCCC1=O)CCCC
InChI:   InChI=1/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3/t8-/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)=11.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.99243  SlogP: 2.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696575  Sterimol/B1: 2.84281  Sterimol/B2: 3.01938  Sterimol/B3: 4.004
  Sterimol/B4: 4.10472  Sterimol/L: 12.4373 
 
 Surface and Volume Properties
  Accessible surface: 379.372  Positive charged surface: 278.685  Negative charged surface: 100.687  Volume: 169.875
  Hydrophobic surface: 297.975  Hydrophilic surface: 81.397
 
 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.