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


NCID-ZINC05412513

 MMsINC code: MMs02460637
Type: Neutral
Formula: C17H25IN2O10
SMILES:   ICCNC(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C17H25IN2O10/c1-8(21)26-7-12-14(27-9(2)22)15(28-10(3)23)13(16(30-12)29-11(4)24)20-17(25)19-6-5-18/h12-16H,5-7H2,1-4H3,(H2,19,20,25)/t12-,13-,14+,15+,16+/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)=39.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.295 g/mol  logS: -3.24693  SlogP: -0.1963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25324  Sterimol/B1: 2.72317  Sterimol/B2: 4.4954  Sterimol/B3: 8.39759
  Sterimol/B4: 8.68146  Sterimol/L: 18.9478 
 
 Surface and Volume Properties
  Accessible surface: 751.683  Positive charged surface: 423.599  Negative charged surface: 328.085  Volume: 403.375
  Hydrophobic surface: 557.427  Hydrophilic surface: 194.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.