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


NCID-ZINC05767485

 MMsINC code: MMs02497237
Type: Neutral
Formula: C14H20N2O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O10/c1-6(17)15-11-13(25-9(4)20)12(24-8(3)19)10(5-23-7(2)18)26-14(11)16(21)22/h10-14H,5H2,1-4H3,(H,15,17)/t10-,11-,12+,13-,14-/m0/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)=87.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.318 g/mol  logS: -1.94998  SlogP: -1.0808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167988  Sterimol/B1: 3.08084  Sterimol/B2: 4.31433  Sterimol/B3: 4.69807
  Sterimol/B4: 8.41732  Sterimol/L: 15.124 
 
 Surface and Volume Properties
  Accessible surface: 612.969  Positive charged surface: 349.341  Negative charged surface: 263.628  Volume: 311.5
  Hydrophobic surface: 406.287  Hydrophilic surface: 206.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.