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


NCID-ZINC05759639

 MMsINC code: MMs02495572
Type: Neutral
Formula: C20H34O8
SMILES:   O(C(=O)C(CC(CC(C(OC)=O)C)(C(OC)=O)C)(CC(C(OC)=O)(C)C)C)C
InChI:   InChI=1/C20H34O8/c1-13(14(21)25-6)10-19(4,16(23)27-8)12-20(5,17(24)28-9)11-18(2,3)15(22)26-7/h13H,10-12H2,1-9H3/t13-,19+,20-/m1/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)=221.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.484 g/mol  logS: -2.11418  SlogP: 2.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13945  Sterimol/B1: 2.78181  Sterimol/B2: 4.89174  Sterimol/B3: 5.14465
  Sterimol/B4: 6.96178  Sterimol/L: 16.8005 
 
 Surface and Volume Properties
  Accessible surface: 623.072  Positive charged surface: 509.041  Negative charged surface: 114.032  Volume: 384.75
  Hydrophobic surface: 506.662  Hydrophilic surface: 116.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.