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


PUBCHEM-ZINC05963319

MMsINC code: MMs03463705

Type: Neutral
Formula: C20H28O2
SMILES:   Oc1ccc2c(c1C(C)C)C(=O)CC1C(CCCC12C)(C)C
InChI:   InChI=1/C20H28O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/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)=124.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -6.60426  SlogP: 5.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132829  Sterimol/B1: 2.35614  Sterimol/B2: 3.2436  Sterimol/B3: 5.04621
  Sterimol/B4: 6.10399  Sterimol/L: 13.1445 
 
 Surface and Volume Properties
  Accessible surface: 511.842  Positive charged surface: 344.668  Negative charged surface: 167.174  Volume: 313.25
  Hydrophobic surface: 368.281  Hydrophilic surface: 143.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.