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


MAYBRIDGE-ZINC01578944

 MMsINC code: MMs02157917
Type: Neutral
Formula: C11H12N2O7
SMILES:   O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(OC)=O
InChI:   InChI=1/C11H12N2O7/c1-18-10(17)4-2-6(15)12-11-13(4)9-8(20-11)7(16)5(3-14)19-9/h2,5,7-9,14,16H,3H2,1H3/t5-,7-,8-,9+/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)=58.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.224 g/mol  logS: -1.26037  SlogP: -2.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158477  Sterimol/B1: 2.76723  Sterimol/B2: 3.61998  Sterimol/B3: 3.80951
  Sterimol/B4: 7.58244  Sterimol/L: 12.3414 
 
 Surface and Volume Properties
  Accessible surface: 467.687  Positive charged surface: 328.076  Negative charged surface: 139.611  Volume: 229.125
  Hydrophobic surface: 235.238  Hydrophilic surface: 232.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.