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


PUBCHEM-ZINC05649413

 MMsINC code: MMs03335488
Type: Neutral
Formula: C12H24O3
SMILES:   O1C(CCC)C(CC)C(OC1CCC)O
InChI:   InChI=1/C12H24O3/c1-4-7-10-9(6-3)12(13)15-11(14-10)8-5-2/h9-13H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/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)=19.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.59074  SlogP: 2.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120242  Sterimol/B1: 2.33806  Sterimol/B2: 2.49411  Sterimol/B3: 4.20649
  Sterimol/B4: 8.40679  Sterimol/L: 13.0748 
 
 Surface and Volume Properties
  Accessible surface: 471.196  Positive charged surface: 364.166  Negative charged surface: 107.03  Volume: 234
  Hydrophobic surface: 351.573  Hydrophilic surface: 119.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.