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


PUBCHEM-ZINC04880268

 MMsINC code: MMs03181539
Type: Neutral
Formula: C15H18N2O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C(=O)C=CNC1=O
InChI:   InChI=1/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-11(21)4-5-16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,22)/t10-,12+,13+,14-/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)=49.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.314 g/mol  logS: -1.72586  SlogP: -0.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15515  Sterimol/B1: 2.26454  Sterimol/B2: 3.28012  Sterimol/B3: 4.50124
  Sterimol/B4: 8.93162  Sterimol/L: 13.9275 
 
 Surface and Volume Properties
  Accessible surface: 577.991  Positive charged surface: 347.539  Negative charged surface: 230.452  Volume: 309.75
  Hydrophobic surface: 386.574  Hydrophilic surface: 191.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.