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


FDA-ZINC03830923

 MMsINC code: MMs01726832
Type: Neutral
Formula: C26H27NO9
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c
2O)C(=O)C
InChI:   InChI=1/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15+,16+,17-,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)=159.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.5 g/mol  logS: -3.98912  SlogP: 1.11577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644334  Sterimol/B1: 2.37221  Sterimol/B2: 5.36583  Sterimol/B3: 5.38223
  Sterimol/B4: 8.36367  Sterimol/L: 17.5273 
 
 Surface and Volume Properties
  Accessible surface: 718.93  Positive charged surface: 466.868  Negative charged surface: 252.063  Volume: 435.875
  Hydrophobic surface: 425.425  Hydrophilic surface: 293.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01726833
FDA-ZINC03830923