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


NCID-ZINC05836656

 MMsINC code: MMs02504757
Type: Neutral
Formula: C16H20N2O9
SMILES:   O1C(COC(=O)C)C(CC(OC)=O)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H20N2O9/c1-8(19)25-7-11-10(6-13(22)24-3)14(26-9(2)20)15(27-11)18-5-4-12(21)17-16(18)23/h4-5,10-11,14-15H,6-7H2,1-3H3,(H,17,21,23)/t10-,11-,14+,15-/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)=45.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.341 g/mol  logS: -1.67675  SlogP: -0.5491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158506  Sterimol/B1: 3.80519  Sterimol/B2: 4.45183  Sterimol/B3: 4.84736
  Sterimol/B4: 9.75055  Sterimol/L: 14.725 
 
 Surface and Volume Properties
  Accessible surface: 611.452  Positive charged surface: 395.813  Negative charged surface: 215.639  Volume: 328.75
  Hydrophobic surface: 407.64  Hydrophilic surface: 203.812
 
 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.