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


PUBCHEM-ZINC00363894

 MMsINC code: MMs02663350
Type: Neutral
Formula: C18H20O3
SMILES:   O(C(=O)c1ccc(cc1)C)c1cc(C(C)(C)C)c(O)cc1
InChI:   InChI=1/C18H20O3/c1-12-5-7-13(8-6-12)17(20)21-14-9-10-16(19)15(11-14)18(2,3)4/h5-11,19H,1-4H3

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)=99.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -5.31704  SlogP: 4.21732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638339  Sterimol/B1: 3.34122  Sterimol/B2: 3.74255  Sterimol/B3: 3.90572
  Sterimol/B4: 5.83546  Sterimol/L: 16.2979 
 
 Surface and Volume Properties
  Accessible surface: 546.702  Positive charged surface: 330.945  Negative charged surface: 215.756  Volume: 288
  Hydrophobic surface: 433.505  Hydrophilic surface: 113.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.