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


MICROSOURCE-ZINC03983998

 MMsINC code: MMs02189665
Type: Neutral
Formula: C20H28O3
SMILES:   o1c2CCC3(C4C5(CC(O)(C(C5)CC4)CO)CCC3c2cc1)C
InChI:   InChI=1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,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)=124.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.94609  SlogP: 3.63927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283921  Sterimol/B1: 2.26895  Sterimol/B2: 3.09213  Sterimol/B3: 5.63031
  Sterimol/B4: 6.17282  Sterimol/L: 13.0619 
 
 Surface and Volume Properties
  Accessible surface: 494.578  Positive charged surface: 354.23  Negative charged surface: 140.348  Volume: 311.875
  Hydrophobic surface: 390.798  Hydrophilic surface: 103.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.