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


PUBCHEM-ZINC00345869

 MMsINC code: MMs02660252
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)C(C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)/t9-/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)=55.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.6371  SlogP: 3.1722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135528  Sterimol/B1: 2.23214  Sterimol/B2: 3.7354  Sterimol/B3: 3.84808
  Sterimol/B4: 5.03206  Sterimol/L: 12.6506 
 
 Surface and Volume Properties
  Accessible surface: 436.609  Positive charged surface: 281.101  Negative charged surface: 155.508  Volume: 220.75
  Hydrophobic surface: 276.19  Hydrophilic surface: 160.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02660253
PUBCHEM-ZINC00345869