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


AURORAFEINCHEMIE-ZINC02124216

 MMsINC code: MMs00450926
Type: Neutral
Formula: C9H14N2O6
SMILES:   OC(=O)C(NC(=O)CCNC(=O)C)CC(O)=O
InChI:   InChI=1/C9H14N2O6/c1-5(12)10-3-2-7(13)11-6(9(16)17)4-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/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)=6.58793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: 0.30144  SlogP: -1.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459365  Sterimol/B1: 2.70047  Sterimol/B2: 3.417  Sterimol/B3: 4.65494
  Sterimol/B4: 5.06075  Sterimol/L: 14.4762 
 
 Surface and Volume Properties
  Accessible surface: 471.754  Positive charged surface: 299.643  Negative charged surface: 172.111  Volume: 212.5
  Hydrophobic surface: 200.977  Hydrophilic surface: 270.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00450927
AURORAFEINCHEMIE-ZINC02124216