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


PUBCHEM-ZINC06754975

 MMsINC code: MMs03851352
Type: Neutral
Formula: C12H19NO7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C[N+](=O)[O-])(C)C
InChI:   InChI=1/C12H19NO7/c1-11(2)17-7-6(5-13(14)15)16-10-9(8(7)18-11)19-12(3,4)20-10/h6-10H,5H2,1-4H3/t6-,7-,8-,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)=68.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.284 g/mol  logS: -2.81246  SlogP: 0.6596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196941  Sterimol/B1: 2.20111  Sterimol/B2: 3.72887  Sterimol/B3: 5
  Sterimol/B4: 8.03151  Sterimol/L: 11.7613 
 
 Surface and Volume Properties
  Accessible surface: 489.833  Positive charged surface: 289.084  Negative charged surface: 200.749  Volume: 250.75
  Hydrophobic surface: 273.344  Hydrophilic surface: 216.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.