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


PUBCHEM-ZINC04532192

MMsINC code: MMs03130174

Type: Neutral
Formula: C20H32O2
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(CC1(C3CCC1=O)C)C
InChI:   InChI=1/C20H32O2/c1-12-11-20(3)16(6-7-17(20)22)15-5-4-13-10-14(21)8-9-19(13,2)18(12)15/h12-16,18,21H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19-,20+/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)=132.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -5.06183  SlogP: 4.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394385  Sterimol/B1: 2.25274  Sterimol/B2: 4.336  Sterimol/B3: 4.39348
  Sterimol/B4: 6.9903  Sterimol/L: 12.2557 
 
 Surface and Volume Properties
  Accessible surface: 485.922  Positive charged surface: 343.241  Negative charged surface: 142.682  Volume: 314.625
  Hydrophobic surface: 354.7  Hydrophilic surface: 131.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.