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


PUBCHEM-ZINC06360448

 MMsINC code: MMs03686152
Type: Neutral
Formula: C9H16N2O6
SMILES:   OC(=O)C(N)CCCCNC(C(O)=O)C(O)=O
InChI:   InChI=1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/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)=46.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.235 g/mol  logS: 0.35833  SlogP: -1.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401378  Sterimol/B1: 2.58799  Sterimol/B2: 3.27849  Sterimol/B3: 3.83008
  Sterimol/B4: 4.01436  Sterimol/L: 15.5109 
 
 Surface and Volume Properties
  Accessible surface: 474.14  Positive charged surface: 320.188  Negative charged surface: 153.952  Volume: 218.375
  Hydrophobic surface: 141.903  Hydrophilic surface: 332.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03686153
PUBCHEM-ZINC06360448