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


MDPI-ZINC03845472

 MMsINC code: MMs02178801
Type: Neutral
Formula: C13H22O
SMILES:   O=C1C2(CCC(C2(C)C)C1CCC)C
InChI:   InChI=1/C13H22O/c1-5-6-9-10-7-8-13(4,11(9)14)12(10,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/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)=83.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.31748  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279184  Sterimol/B1: 3.73266  Sterimol/B2: 4.11366  Sterimol/B3: 4.67532
  Sterimol/B4: 4.69286  Sterimol/L: 11.432 
 
 Surface and Volume Properties
  Accessible surface: 406.058  Positive charged surface: 279.931  Negative charged surface: 126.128  Volume: 216.625
  Hydrophobic surface: 305.478  Hydrophilic surface: 100.58
 
 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.