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


NCID-ZINC04403294

 MMsINC code: MMs02384687
Type: Neutral
Formula: C13H20N2O7
SMILES:   OC(C(O)C(O)C(=O)NNc1ccccc1)C(O)C(O)CO
InChI:   InChI=1/C13H20N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-12,14,16-21H,6H2,(H,15,22)/t8-,9-,10-,11-,12+/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)=139.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.31 g/mol  logS: -0.06902  SlogP: -3.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056299  Sterimol/B1: 2.63327  Sterimol/B2: 3.34215  Sterimol/B3: 3.80763
  Sterimol/B4: 6.83166  Sterimol/L: 17.5112 
 
 Surface and Volume Properties
  Accessible surface: 550.432  Positive charged surface: 338.296  Negative charged surface: 212.136  Volume: 279.625
  Hydrophobic surface: 286.109  Hydrophilic surface: 264.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.