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


IBS-ZINC02101348

 MMsINC code: MMs01785104
Type: Neutral
Formula: C20H32O5
SMILES:   O1CC2(CC13C1(C(CCC3C)C(CO)(C)C(O)CC1)C)CC(OC2)=O
InChI:   InChI=1/C20H32O5/c1-13-4-5-14-17(2,10-21)15(22)6-7-18(14,3)20(13)9-19(12-25-20)8-16(23)24-11-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14-,15+,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)=140.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.471 g/mol  logS: -2.52281  SlogP: 2.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211161  Sterimol/B1: 2.43528  Sterimol/B2: 3.25959  Sterimol/B3: 5.01605
  Sterimol/B4: 7.67029  Sterimol/L: 15.2241 
 
 Surface and Volume Properties
  Accessible surface: 525.608  Positive charged surface: 378.075  Negative charged surface: 147.533  Volume: 338.75
  Hydrophobic surface: 330.497  Hydrophilic surface: 195.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.