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


PUBCHEM-ZINC05829994

 MMsINC code: MMs03404896
Type: Neutral
Formula: C8H12N2O8
SMILES:   O1C2(NC(=O)N(O)C2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5+,8+/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)=93.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.19 g/mol  logS: 0.51885  SlogP: -3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234586  Sterimol/B1: 3.23064  Sterimol/B2: 3.32053  Sterimol/B3: 4.11132
  Sterimol/B4: 6.51365  Sterimol/L: 10.9291 
 
 Surface and Volume Properties
  Accessible surface: 412.301  Positive charged surface: 260.858  Negative charged surface: 151.443  Volume: 198.375
  Hydrophobic surface: 79.3607  Hydrophilic surface: 332.9403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03404897
PUBCHEM-ZINC05829994