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


NCID-ZINC05086631

 MMsINC code: MMs02439556
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)=67.8817 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: 0.125326  Sterimol/B1: 2.86743  Sterimol/B2: 3.4361  Sterimol/B3: 3.44407
  Sterimol/B4: 4.9816  Sterimol/L: 10.7102 
 
 Surface and Volume Properties
  Accessible surface: 350.215  Positive charged surface: 246.916  Negative charged surface: 103.299  Volume: 147.25
  Hydrophobic surface: 102.521  Hydrophilic surface: 247.694
 
 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.