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


NCID-ZINC05538600

 MMsINC code: MMs02470955
Type: Neutral
Formula: C14H26O2
SMILES:   O=C1C(CCCCCC1(C)C)(CCCO)C
InChI:   InChI=1/C14H26O2/c1-13(2)8-5-4-6-9-14(3,12(13)16)10-7-11-15/h15H,4-11H2,1-3H3/t14-/m0/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)=94.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.36 g/mol  logS: -2.46464  SlogP: 3.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223858  Sterimol/B1: 2.23189  Sterimol/B2: 2.52378  Sterimol/B3: 4.74183
  Sterimol/B4: 6.89629  Sterimol/L: 12.584 
 
 Surface and Volume Properties
  Accessible surface: 438.965  Positive charged surface: 326.972  Negative charged surface: 111.993  Volume: 248.25
  Hydrophobic surface: 329.067  Hydrophilic surface: 109.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.