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


PUBCHEM-ZINC05354749

 MMsINC code: MMs03246616
Type: Neutral
Formula: C14H24O
SMILES:   O=C1CC2C(CC(CC2)C(C)(C)C)CC1
InChI:   InChI=1/C14H24O/c1-14(2,3)12-6-4-11-9-13(15)7-5-10(11)8-12/h10-12H,4-9H2,1-3H3/t10-,11-,12+/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)=59.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.77305  SlogP: 3.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193579  Sterimol/B1: 2.36247  Sterimol/B2: 3.5243  Sterimol/B3: 4.35455
  Sterimol/B4: 4.85474  Sterimol/L: 11.8093 
 
 Surface and Volume Properties
  Accessible surface: 415.096  Positive charged surface: 291.708  Negative charged surface: 123.389  Volume: 232
  Hydrophobic surface: 322.74  Hydrophilic surface: 92.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.