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


PUBCHEM-ZINC06823873

 MMsINC code: MMs03868378
Type: Neutral
Formula: C20H30O3
SMILES:   O(C)C1CC2C3C(CCC2(C)C1O)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C20H30O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23-3)18(20)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16-,17+,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)=157.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.40494  SlogP: 3.5041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111155  Sterimol/B1: 2.11061  Sterimol/B2: 4.41877  Sterimol/B3: 4.87955
  Sterimol/B4: 5.04682  Sterimol/L: 15.781 
 
 Surface and Volume Properties
  Accessible surface: 526.556  Positive charged surface: 399.263  Negative charged surface: 127.293  Volume: 321.875
  Hydrophobic surface: 414.598  Hydrophilic surface: 111.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.