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


ALFAAESAR-ZINC02571464

 MMsINC code: MMs00023934
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CCCC)(C)C
InChI:   InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)

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)=14.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.74471  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166303  Sterimol/B1: 2.84816  Sterimol/B2: 3.62402  Sterimol/B3: 3.62424
  Sterimol/B4: 4.03964  Sterimol/L: 11.872 
 
 Surface and Volume Properties
  Accessible surface: 352.729  Positive charged surface: 245.586  Negative charged surface: 107.143  Volume: 160.75
  Hydrophobic surface: 214.464  Hydrophilic surface: 138.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00023935
ALFAAESAR-ZINC02571464