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


NCID-ZINC01712092

 MMsINC code: MMs02338922
Type: Neutral
Formula: C13H20O
SMILES:   OC(C)(C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H20O/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)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)=66.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.8299  SlogP: 3.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11879  Sterimol/B1: 2.42724  Sterimol/B2: 2.86456  Sterimol/B3: 4.44345
  Sterimol/B4: 4.76859  Sterimol/L: 12.0572 
 
 Surface and Volume Properties
  Accessible surface: 426.265  Positive charged surface: 274.472  Negative charged surface: 151.793  Volume: 218.625
  Hydrophobic surface: 301.326  Hydrophilic surface: 124.939
 
 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.