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


PUBCHEM-ZINC04775227

 MMsINC code: MMs03169559
Type: Ionized
Formula: C10H22NO6+
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC[NH+](C)C
InChI:   InChI=1/C10H21NO6/c1-11(2)3-4-16-10-9(15)8(14)7(13)6(5-12)17-10/h6-10,12-15H,3-5H2,1-2H3/p+1/t6-,7+,8+,9+,10-/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)=63.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.287 g/mol  logS: 1.03127  SlogP: -4.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171428  Sterimol/B1: 2.87825  Sterimol/B2: 3.72192  Sterimol/B3: 4.80992
  Sterimol/B4: 5.59398  Sterimol/L: 12.394 
 
 Surface and Volume Properties
  Accessible surface: 457.348  Positive charged surface: 382.112  Negative charged surface: 75.2358  Volume: 236.5
  Hydrophobic surface: 275.049  Hydrophilic surface: 182.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs03169558
PUBCHEM-ZINC04775227