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


AURORAFEINCHEMIE-ZINC04039859

 MMsINC code: MMs00463900
Type: Neutral
Formula: C13H18N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1ccccc1
InChI:   InChI=1/C13H18N2O6/c16-6-8-9(17)10(18)11(19)13(21-8)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,13,15-19H,6H2,(H,14,20)/t8-,9+,10+,11-,13-/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)=113.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.59035  SlogP: -2.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703109  Sterimol/B1: 2.91689  Sterimol/B2: 4.12019  Sterimol/B3: 4.89955
  Sterimol/B4: 5.29289  Sterimol/L: 14.8075 
 
 Surface and Volume Properties
  Accessible surface: 526.359  Positive charged surface: 335.112  Negative charged surface: 191.246  Volume: 262.75
  Hydrophobic surface: 297.588  Hydrophilic surface: 228.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.