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


PUBCHEM-ZINC06175919

 MMsINC code: MMs03582020
Type: Neutral
Formula: C20H30O2
SMILES:   O1CC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C20H30O2/c1-18-8-5-14(21)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19)12-22-20/h3,14-17,21H,4-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,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)=126.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.11075  SlogP: 4.0791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134514  Sterimol/B1: 2.46258  Sterimol/B2: 2.59542  Sterimol/B3: 5.05387
  Sterimol/B4: 5.89958  Sterimol/L: 15.1508 
 
 Surface and Volume Properties
  Accessible surface: 504.056  Positive charged surface: 357.186  Negative charged surface: 146.87  Volume: 314.125
  Hydrophobic surface: 394.418  Hydrophilic surface: 109.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.