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


PUBCHEM-ZINC05512462

 MMsINC code: MMs03292743
Type: Neutral
Formula: C12H22O3
SMILES:   O1CC(OC(=O)C)CC1CCCCCC
InChI:   InChI=1/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3/t11-,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)=23.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -3.08918  SlogP: 2.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355093  Sterimol/B1: 2.86252  Sterimol/B2: 2.95583  Sterimol/B3: 3.33302
  Sterimol/B4: 3.79272  Sterimol/L: 17.9462 
 
 Surface and Volume Properties
  Accessible surface: 494.92  Positive charged surface: 381.356  Negative charged surface: 113.564  Volume: 232
  Hydrophobic surface: 421.571  Hydrophilic surface: 73.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.