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


NCID-ZINC01586316

 MMsINC code: MMs02242481
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)CC)CCC(C)C
InChI:   InChI=1/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3

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)=9.77219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.76726  SlogP: 1.9857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520195  Sterimol/B1: 2.84004  Sterimol/B2: 3.01142  Sterimol/B3: 3.2174
  Sterimol/B4: 3.53013  Sterimol/L: 13.3623 
 
 Surface and Volume Properties
  Accessible surface: 381.396  Positive charged surface: 279.4  Negative charged surface: 101.996  Volume: 162.875
  Hydrophobic surface: 281.322  Hydrophilic surface: 100.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.