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


PUBCHEM-ZINC05178583

 MMsINC code: MMs03220913
Type: Neutral
Formula: C20H34O3
SMILES:   O1CC1C(O)(CCC1C2(C(C(CCC2)(C)C)C(O)CC1=C)C)C
InChI:   InChI=1/C20H34O3/c1-13-11-15(21)17-18(2,3)8-6-9-19(17,4)14(13)7-10-20(5,22)16-12-23-16/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16-,17+,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)=117.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.489 g/mol  logS: -4.72224  SlogP: 3.686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215361  Sterimol/B1: 3.9397  Sterimol/B2: 4.61195  Sterimol/B3: 4.76069
  Sterimol/B4: 5.38549  Sterimol/L: 15.1865 
 
 Surface and Volume Properties
  Accessible surface: 549.644  Positive charged surface: 374.112  Negative charged surface: 175.532  Volume: 343.625
  Hydrophobic surface: 383.189  Hydrophilic surface: 166.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.