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


PUBCHEM-ZINC00105360

 MMsINC code: MMs02632997
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1CC2OC(OC2C(O)C1N1C=CC(=O)NC1=O)(C)C
InChI:   InChI=1/C12H16N2O6/c1-12(2)19-6-5-18-10(8(16)9(6)20-12)14-4-3-7(15)13-11(14)17/h3-4,6,8-10,16H,5H2,1-2H3,(H,13,15,17)/t6-,8+,9-,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=37.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.42123  SlogP: -0.7108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114545  Sterimol/B1: 2.79301  Sterimol/B2: 3.42442  Sterimol/B3: 4.12696
  Sterimol/B4: 5.43739  Sterimol/L: 14.6559 
 
 Surface and Volume Properties
  Accessible surface: 457.231  Positive charged surface: 290.453  Negative charged surface: 166.778  Volume: 243.25
  Hydrophobic surface: 245.003  Hydrophilic surface: 212.228
 
 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.