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


NCID-ZINC01555539

 MMsINC code: MMs02219222
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CCC)(CC)C
InChI:   InChI=1/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/t8-/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)=19.2911 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: 0.284716  Sterimol/B1: 3.50801  Sterimol/B2: 3.59544  Sterimol/B3: 4.11064
  Sterimol/B4: 4.30732  Sterimol/L: 10.4592 
 
 Surface and Volume Properties
  Accessible surface: 342.845  Positive charged surface: 230.108  Negative charged surface: 112.737  Volume: 159.25
  Hydrophobic surface: 204.009  Hydrophilic surface: 138.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02219223
NCID-ZINC01555539