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


PUBCHEM-ZINC02578841

 MMsINC code: MMs02903840
Type: Neutral
Formula: C11H22O2
SMILES:   OC(=O)C(CCC)(CCC)CCC
InChI:   InChI=1/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)

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)=23.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.29037  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214358  Sterimol/B1: 2.2498  Sterimol/B2: 3.34074  Sterimol/B3: 3.77373
  Sterimol/B4: 8.15105  Sterimol/L: 12.2453 
 
 Surface and Volume Properties
  Accessible surface: 422.415  Positive charged surface: 292.045  Negative charged surface: 130.37  Volume: 210.75
  Hydrophobic surface: 280.869  Hydrophilic surface: 141.546
 
 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


MMs02903841
PUBCHEM-ZINC02578841