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


NCID-ZINC01562573

 MMsINC code: MMs02224490
Type: Neutral
Formula: C5H11NO6
SMILES:   OC(C(O)C(=O)NO)C(O)CO
InChI:   InChI=1/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3+,4-/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)=85.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.144 g/mol  logS: 1.13767  SlogP: -3.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111948  Sterimol/B1: 2.53744  Sterimol/B2: 2.93361  Sterimol/B3: 3.49793
  Sterimol/B4: 4.56814  Sterimol/L: 11.7825 
 
 Surface and Volume Properties
  Accessible surface: 344.905  Positive charged surface: 222.375  Negative charged surface: 122.529  Volume: 149.125
  Hydrophobic surface: 82.7592  Hydrophilic surface: 262.1458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.