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


MDPI-ZINC03846342

 MMsINC code: MMs02179817
Type: Neutral
Formula: C13H22O
SMILES:   O=C(CC)C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C13H22O/c1-5-11(14)9-8-13(4)7-6-10(9)12(13,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/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)=75.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.94438  SlogP: 3.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24375  Sterimol/B1: 3.66862  Sterimol/B2: 3.87314  Sterimol/B3: 3.96189
  Sterimol/B4: 4.44114  Sterimol/L: 11.8187 
 
 Surface and Volume Properties
  Accessible surface: 405.254  Positive charged surface: 286.133  Negative charged surface: 119.122  Volume: 220
  Hydrophobic surface: 315.388  Hydrophilic surface: 89.866
 
 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.