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


PUBCHEM-ZINC06037101

 MMsINC code: MMs03507104
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)C(C)c1ccc(cc1)C=C(C)C
InChI:   InChI=1/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-8,10H,1-3H3,(H,14,15)/t10-/m1/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)=58.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.37501  SlogP: 3.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810758  Sterimol/B1: 2.04488  Sterimol/B2: 3.69149  Sterimol/B3: 3.98089
  Sterimol/B4: 4.24904  Sterimol/L: 13.4157 
 
 Surface and Volume Properties
  Accessible surface: 437.001  Positive charged surface: 269.496  Negative charged surface: 167.505  Volume: 215.375
  Hydrophobic surface: 328.658  Hydrophilic surface: 108.343
 
 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


MMs03507105
PUBCHEM-ZINC06037101