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


PUBCHEM-ZINC05131867

 MMsINC code: MMs03206773
Type: Neutral
Formula: C6H11NO5
SMILES:   OC1C(O)C(NC(=O)C1O)CO
InChI:   InChI=1/C6H11NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-5,8-11H,1H2,(H,7,12)/t2-,3-,4+,5-/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)=50.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.89821  SlogP: -3.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103995  Sterimol/B1: 2.61056  Sterimol/B2: 3.20951  Sterimol/B3: 4.23091
  Sterimol/B4: 4.66748  Sterimol/L: 10.3217 
 
 Surface and Volume Properties
  Accessible surface: 338.436  Positive charged surface: 242.266  Negative charged surface: 96.1708  Volume: 146
  Hydrophobic surface: 100.625  Hydrophilic surface: 237.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.