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


PUBCHEM-ZINC04556962

 MMsINC code: MMs03133717
Type: Neutral
Formula: C14H28O2
SMILES:   OC(=O)CCCCCCCCCC(CC)C
InChI:   InChI=1/C14H28O2/c1-3-13(2)11-9-7-5-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/t13-/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)=4.79033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -5.46293  SlogP: 4.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231212  Sterimol/B1: 2.54299  Sterimol/B2: 3.14651  Sterimol/B3: 3.49441
  Sterimol/B4: 3.68204  Sterimol/L: 20.5955 
 
 Surface and Volume Properties
  Accessible surface: 542.648  Positive charged surface: 419.46  Negative charged surface: 123.188  Volume: 265.5
  Hydrophobic surface: 404.873  Hydrophilic surface: 137.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03133718
PUBCHEM-ZINC04556962