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


PUBCHEM-ZINC01845024

 MMsINC code: MMs02823524
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C1CC(C1)(CC)C
InChI:   InChI=1/C8H14O2/c1-3-8(2)4-6(5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-,8+

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)=18.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.95612  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206419  Sterimol/B1: 2.42126  Sterimol/B2: 2.91733  Sterimol/B3: 3.67085
  Sterimol/B4: 4.52702  Sterimol/L: 10.815 
 
 Surface and Volume Properties
  Accessible surface: 334.746  Positive charged surface: 162.896  Negative charged surface: 90.4896  Volume: 150.625
  Hydrophobic surface: 203.113  Hydrophilic surface: 131.633
 
 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


MMs02823525
PUBCHEM-ZINC01845024