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


BACHEM-ZINC02560978

 MMsINC code: MMs00484076
Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)C(N)CC(=O)NC(C(O)=O)C
InChI:   InChI=1/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/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)=28.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.34472  SlogP: -1.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586352  Sterimol/B1: 2.3628  Sterimol/B2: 2.55841  Sterimol/B3: 3.3499
  Sterimol/B4: 5.12118  Sterimol/L: 13.0729 
 
 Surface and Volume Properties
  Accessible surface: 398.185  Positive charged surface: 251.249  Negative charged surface: 146.936  Volume: 173.375
  Hydrophobic surface: 109.565  Hydrophilic surface: 288.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00484077
BACHEM-ZINC02560978