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


ALFAAESAR-ZINC01690316

MMsINC code: MMs00021882

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+/m0/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)=32.3158 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: 0.116961  Sterimol/B1: 2.29771  Sterimol/B2: 2.56301  Sterimol/B3: 4.21545
  Sterimol/B4: 6.5217  Sterimol/L: 13.0883 
 
 Surface and Volume Properties
  Accessible surface: 450.788  Positive charged surface: 333.56  Negative charged surface: 117.229  Volume: 228.125
  Hydrophobic surface: 320.557  Hydrophilic surface: 130.231
 
 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.