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


NCID-ZINC04692162

 MMsINC code: MMs02393782
Type: Neutral
Formula: C6H15NO5
SMILES:   OC(C(N)CO)C(O)C(O)CO
InChI:   InChI=1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/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)=68.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.188 g/mol  logS: 1.7308  SlogP: -3.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151988  Sterimol/B1: 2.59936  Sterimol/B2: 3.41998  Sterimol/B3: 3.56713
  Sterimol/B4: 5.0201  Sterimol/L: 11.535 
 
 Surface and Volume Properties
  Accessible surface: 365.697  Positive charged surface: 270.196  Negative charged surface: 95.5012  Volume: 163.5
  Hydrophobic surface: 109.516  Hydrophilic surface: 256.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02393783
NCID-ZINC04692162