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


CHEMSTAR-ZINC04016695

 MMsINC code: MMs01087633
Type: Neutral
Formula: C13H14N2O7
SMILES:   O1C2N3C=CC(=O)N=C3OC2C(OC(=O)C)C1COC(=O)C
InChI:   InChI=1/C13H14N2O7/c1-6(16)19-5-8-10(20-7(2)17)11-12(21-8)15-4-3-9(18)14-13(15)22-11/h3-4,8,10-12H,5H2,1-2H3/t8-,10-,11+,12-/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)=44.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.262 g/mol  logS: -1.78954  SlogP: -0.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991237  Sterimol/B1: 2.19254  Sterimol/B2: 3.63266  Sterimol/B3: 3.74364
  Sterimol/B4: 9.93387  Sterimol/L: 13.5175 
 
 Surface and Volume Properties
  Accessible surface: 531.247  Positive charged surface: 310.321  Negative charged surface: 220.926  Volume: 260
  Hydrophobic surface: 335.935  Hydrophilic surface: 195.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.