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


NCID-ZINC05553902

 MMsINC code: MMs02474974
Type: Neutral
Formula: C13H16N2O6
SMILES:   O1C(C)C(=O)C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C
InChI:   InChI=1/C13H16N2O6/c1-6-8(17)9-10(21-13(2,3)20-9)11(19-6)15-5-4-7(16)14-12(15)18/h4-6,9-11H,1-3H3,(H,14,16,18)/t6-,9-,10+,11-/m1/s1

Download   format file 
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)=113.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.279 g/mol  logS: -2.28233  SlogP: -0.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162116  Sterimol/B1: 2.66035  Sterimol/B2: 3.42746  Sterimol/B3: 4.9386
  Sterimol/B4: 6.41565  Sterimol/L: 11.7877 
 
 Surface and Volume Properties
  Accessible surface: 446.809  Positive charged surface: 252.712  Negative charged surface: 194.097  Volume: 247
  Hydrophobic surface: 210.101  Hydrophilic surface: 236.708
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.