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


PUBCHEM-ZINC05822260

 MMsINC code: MMs03401260
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CC(CCCC)(CC)C
InChI:   InChI=1/C10H20O2/c1-4-6-7-10(3,5-2)8-9(11)12/h4-8H2,1-3H3,(H,11,12)/t10-/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)=38.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149577  Sterimol/B1: 2.88416  Sterimol/B2: 3.36958  Sterimol/B3: 3.84467
  Sterimol/B4: 4.60209  Sterimol/L: 13.1451 
 
 Surface and Volume Properties
  Accessible surface: 393.462  Positive charged surface: 273.579  Negative charged surface: 119.884  Volume: 192.75
  Hydrophobic surface: 251.362  Hydrophilic surface: 142.1
 
 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: no related molecules available.