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


FDA-ZINC03830386

 MMsINC code: MMs01726192
Type: Neutral
Formula: C26H27NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc
3)c2O)C(=O)C
InChI:   InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13+,15+,16-,21+,26-/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)=167.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.499 g/mol  logS: -3.62717  SlogP: 0.82137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631528  Sterimol/B1: 2.38657  Sterimol/B2: 5.36805  Sterimol/B3: 5.41353
  Sterimol/B4: 8.62932  Sterimol/L: 17.6318 
 
 Surface and Volume Properties
  Accessible surface: 724.515  Positive charged surface: 475.679  Negative charged surface: 248.837  Volume: 442.625
  Hydrophobic surface: 392.296  Hydrophilic surface: 332.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01726193
FDA-ZINC03830386