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


NCID-ZINC05086628

 MMsINC code: MMs02439554
Type: Neutral
Formula: C6H11NO5
SMILES:   O1C(C(=O)N)C(O)C(O)C1CO
InChI:   InChI=1/C6H11NO5/c7-6(11)5-4(10)3(9)2(1-8)12-5/h2-5,8-10H,1H2,(H2,7,11)/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)=74.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.44704  SlogP: -3.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143244  Sterimol/B1: 2.73257  Sterimol/B2: 3.2522  Sterimol/B3: 3.349
  Sterimol/B4: 4.31236  Sterimol/L: 10.7122 
 
 Surface and Volume Properties
  Accessible surface: 346.188  Positive charged surface: 255.455  Negative charged surface: 90.7333  Volume: 147.25
  Hydrophobic surface: 111.575  Hydrophilic surface: 234.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.