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


NCID-ZINC05004252

 MMsINC code: MMs02426493
Type: Neutral
Formula: C15H26O
SMILES:   OC(C)(C)C1CC2C(C1)C(=CCCC2C)C
InChI:   InChI=1/C15H26O/c1-10-6-5-7-11(2)14-9-12(8-13(10)14)15(3,4)16/h6,11-14,16H,5,7-9H2,1-4H3/t11-,12+,13+,14+/m0/s1

Download   format file 
Drug Similarity  |  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)=67.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -3.85693  SlogP: 3.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135809  Sterimol/B1: 2.17275  Sterimol/B2: 2.90371  Sterimol/B3: 3.68852
  Sterimol/B4: 7.88445  Sterimol/L: 12.2667 
 
 Surface and Volume Properties
  Accessible surface: 445.587  Positive charged surface: 327.021  Negative charged surface: 118.566  Volume: 252.875
  Hydrophobic surface: 348.291  Hydrophilic surface: 97.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.