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


SIAL-ZINC04543834

 MMsINC code: MMs03921635
Type: Neutral
Formula: C19H26O6
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(OC(=O)C)C1)C
InChI:   InChI=1/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m0/s1

Download   format file 
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)=111.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.411 g/mol  logS: -2.96636  SlogP: 2.1541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288803  Sterimol/B1: 2.77314  Sterimol/B2: 4.64188  Sterimol/B3: 6.00361
  Sterimol/B4: 7.42236  Sterimol/L: 14.3399 
 
 Surface and Volume Properties
  Accessible surface: 561.9  Positive charged surface: 349.87  Negative charged surface: 212.03  Volume: 328.75
  Hydrophobic surface: 439.07  Hydrophilic surface: 122.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.