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


CHEMDIV-ZINC03896742

 MMsINC code: MMs00918042
Type: Neutral
Formula: C6H9NO5
SMILES:   O1C2C(O)C(OCC2O)NC1=O
InChI:   InChI=1/C6H9NO5/c8-2-1-11-5-3(9)4(2)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/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)=30.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.2441  SlogP: -1.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425049  Sterimol/B1: 2.74718  Sterimol/B2: 2.96797  Sterimol/B3: 4.15027
  Sterimol/B4: 4.5422  Sterimol/L: 8.14458 
 
 Surface and Volume Properties
  Accessible surface: 310.439  Positive charged surface: 215.833  Negative charged surface: 94.6059  Volume: 135.75
  Hydrophobic surface: 110.959  Hydrophilic surface: 199.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.