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


BACHEM-ZINC04899655

 MMsINC code: MMs00485164
Type: Neutral
Formula: C10H14N2O6
SMILES:   O=C1NC(CC(OC)=O)C(=O)NC1CC(OC)=O
InChI:   InChI=1/C10H14N2O6/c1-17-7(13)3-5-9(15)12-6(10(16)11-5)4-8(14)18-2/h5-6H,3-4H2,1-2H3,(H,11,16)(H,12,15)/t5-,6-/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)=59.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: -0.6647  SlogP: -1.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114677  Sterimol/B1: 2.50072  Sterimol/B2: 4.12288  Sterimol/B3: 4.53079
  Sterimol/B4: 5.22481  Sterimol/L: 14.4174 
 
 Surface and Volume Properties
  Accessible surface: 465.357  Positive charged surface: 333.267  Negative charged surface: 132.09  Volume: 221.125
  Hydrophobic surface: 272.088  Hydrophilic surface: 193.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.