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


IBS-ZINC02097778

 MMsINC code: MMs01784055
Type: Neutral
Formula: C15H30O
SMILES:   OC(CCCC(CCCC(C)C)C)(C=C)C
InChI:   InChI=1/C15H30O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,13-14,16H,1,7-12H2,2-5H3/t14-,15-/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)=37.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.404 g/mol  logS: -5.3774  SlogP: 4.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542064  Sterimol/B1: 2.06811  Sterimol/B2: 2.78532  Sterimol/B3: 4.45072
  Sterimol/B4: 4.60181  Sterimol/L: 17.9947 
 
 Surface and Volume Properties
  Accessible surface: 538.817  Positive charged surface: 391.397  Negative charged surface: 147.42  Volume: 277.875
  Hydrophobic surface: 390.398  Hydrophilic surface: 148.419
 
 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.