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


PUBCHEM-ZINC06500019

 MMsINC code: MMs03769459
Type: Neutral
Formula: C17H22O7
SMILES:   O1C(OC)C23OC2C2OC(=O)C4(C2C(CCC4)(C)C3(O)CC1=O)C
InChI:   InChI=1/C17H22O7/c1-14-5-4-6-15(2)10(14)9(23-12(14)19)11-17(24-11)13(21-3)22-8(18)7-16(15,17)20/h9-11,13,20H,4-7H2,1-3H3/t9-,10+,11-,13+,14+,15+,16+,17+/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)=115.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.356 g/mol  logS: -2.22791  SlogP: 0.5262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163415  Sterimol/B1: 2.01922  Sterimol/B2: 3.57234  Sterimol/B3: 5.20975
  Sterimol/B4: 6.13688  Sterimol/L: 13.0478 
 
 Surface and Volume Properties
  Accessible surface: 494.327  Positive charged surface: 322.725  Negative charged surface: 171.602  Volume: 293.375
  Hydrophobic surface: 306.175  Hydrophilic surface: 188.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.