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


NCID-ZINC04791920

 MMsINC code: MMs02406287
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(O)\C=N\O)C(O)C
InChI:   InChI=1/C6H13NO5/c1-3(8)5(10)6(11)4(9)2-7-12/h2-6,8-12H,1H3/b7-2+/t3-,4-,5-,6-/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)=65.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.04464  SlogP: -2.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112845  Sterimol/B1: 3.17193  Sterimol/B2: 3.19261  Sterimol/B3: 3.35285
  Sterimol/B4: 3.56824  Sterimol/L: 12.6798 
 
 Surface and Volume Properties
  Accessible surface: 367.437  Positive charged surface: 243.369  Negative charged surface: 124.068  Volume: 159.5
  Hydrophobic surface: 111.687  Hydrophilic surface: 255.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.