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


PUBCHEM-ZINC05454662

 MMsINC code: MMs03274020
Type: Neutral
Formula: C13H26N2O5
SMILES:   OC(C(NC(=O)C1CC(N(O)C1(C)C)(C)C)CO)CO
InChI:   InChI=1/C13H26N2O5/c1-12(2)5-8(13(3,4)15(12)20)11(19)14-9(6-16)10(18)7-17/h8-10,16-18,20H,5-7H2,1-4H3,(H,14,19)/t8-,9+,10-/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)=89.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.36 g/mol  logS: -0.14175  SlogP: -0.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135188  Sterimol/B1: 2.17072  Sterimol/B2: 4.08454  Sterimol/B3: 4.99878
  Sterimol/B4: 5.31546  Sterimol/L: 13.7255 
 
 Surface and Volume Properties
  Accessible surface: 513.415  Positive charged surface: 365.322  Negative charged surface: 148.093  Volume: 283
  Hydrophobic surface: 253.67  Hydrophilic surface: 259.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.