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


PUBCHEM-ZINC06031872

 MMsINC code: MMs03504518
Type: Neutral
Formula: C16H26O
SMILES:   O=C1CC(CCC1)C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-12,14-15H,4-9H2,1-3H3/t10-,11-,12-,14-,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)=103.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.383 g/mol  logS: -5.70145  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183536  Sterimol/B1: 1.9924  Sterimol/B2: 2.4624  Sterimol/B3: 5.12822
  Sterimol/B4: 5.69941  Sterimol/L: 13.1622 
 
 Surface and Volume Properties
  Accessible surface: 449.26  Positive charged surface: 318.457  Negative charged surface: 130.803  Volume: 258.375
  Hydrophobic surface: 357.343  Hydrophilic surface: 91.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.