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


PUBCHEM-ZINC06753397

 MMsINC code: MMs03850465
Type: Ionized
Formula: C8H11N2O8-
SMILES:   O1C2(NC(=O)N(O)C2=O)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C8H11N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-13,17H,1H2,(H,9,16)/q-1/t2-,3-,4-,5-,8+/m0/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)=64.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.182 g/mol  logS: 0.44733  SlogP: -3.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232014  Sterimol/B1: 2.93832  Sterimol/B2: 3.61716  Sterimol/B3: 3.79634
  Sterimol/B4: 6.57125  Sterimol/L: 10.9571 
 
 Surface and Volume Properties
  Accessible surface: 398.082  Positive charged surface: 222.089  Negative charged surface: 175.993  Volume: 193.75
  Hydrophobic surface: 107.996  Hydrophilic surface: 290.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs03850464
PUBCHEM-ZINC06753397