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


PUBCHEM-ZINC06070723

 MMsINC code: MMs03523570
Type: Neutral
Formula: C13H20O
SMILES:   Oc1c(C(C)C)c(ccc1C(C)C)C
InChI:   InChI=1/C13H20O/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)14/h6-9,14H,1-5H3

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)=55.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.87867  SlogP: 3.94742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174775  Sterimol/B1: 2.45838  Sterimol/B2: 3.52486  Sterimol/B3: 3.73586
  Sterimol/B4: 6.02522  Sterimol/L: 10.8066 
 
 Surface and Volume Properties
  Accessible surface: 427.409  Positive charged surface: 287.108  Negative charged surface: 140.301  Volume: 220.25
  Hydrophobic surface: 323.27  Hydrophilic surface: 104.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.