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


ALFAAESAR-ZINC01690317

 MMsINC code: MMs00021883
Type: Neutral
Formula: C12H26O
SMILES:   OC(CC(CC(C)C)C)CC(C)C
InChI:   InChI=1/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12+/m1/s1

Download   format file 
Drug Similarity  |  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)=36.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.339 g/mol  logS: -4.0525  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092019  Sterimol/B1: 2.02672  Sterimol/B2: 3.21125  Sterimol/B3: 3.50212
  Sterimol/B4: 5.28851  Sterimol/L: 14.7119 
 
 Surface and Volume Properties
  Accessible surface: 454.134  Positive charged surface: 338.107  Negative charged surface: 116.027  Volume: 226.625
  Hydrophobic surface: 331.698  Hydrophilic surface: 122.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.