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


BACHEM-ZINC02560967

 MMsINC code: MMs00484065
Type: Neutral
Formula: C7H12N2O5
SMILES:   OC(=O)CC(N)C(=O)NCCC(O)=O
InChI:   InChI=1/C7H12N2O5/c8-4(3-6(12)13)7(14)9-2-1-5(10)11/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/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)=8.63082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.182 g/mol  logS: 0.79001  SlogP: -1.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485545  Sterimol/B1: 2.6012  Sterimol/B2: 3.06037  Sterimol/B3: 3.31921
  Sterimol/B4: 4.36527  Sterimol/L: 14.1607 
 
 Surface and Volume Properties
  Accessible surface: 406.734  Positive charged surface: 261.645  Negative charged surface: 145.089  Volume: 176.125
  Hydrophobic surface: 122.724  Hydrophilic surface: 284.01
 
 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


MMs00484066
BACHEM-ZINC02560967