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


FDA-ZINC03831134

 MMsINC code: MMs01727037
Type: Neutral
Formula: C8H17NO5
SMILES:   OC1C(O)C(O)CN(CCO)C1CO
InChI:   InChI=1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7+,8+/m0/s1

Download   format file 
Drug Similarity  |  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)=96.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.226 g/mol  logS: 1.37543  SlogP: -3.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271656  Sterimol/B1: 2.98599  Sterimol/B2: 3.23215  Sterimol/B3: 3.71771
  Sterimol/B4: 6.00376  Sterimol/L: 9.87009 
 
 Surface and Volume Properties
  Accessible surface: 389.217  Positive charged surface: 331.992  Negative charged surface: 57.2249  Volume: 188.125
  Hydrophobic surface: 182.854  Hydrophilic surface: 206.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01727038
FDA-ZINC03831134