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


PUBCHEM-ZINC05500865

 MMsINC code: MMs03288415
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(N)CCC(=O)NCCCC(O)=O
InChI:   InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m1/s1

Download   format file 
Drug Similarity  |  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)=13.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: 0.38647  SlogP: -0.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316084  Sterimol/B1: 2.6968  Sterimol/B2: 2.96598  Sterimol/B3: 3.43878
  Sterimol/B4: 3.44041  Sterimol/L: 16.8449 
 
 Surface and Volume Properties
  Accessible surface: 466.25  Positive charged surface: 317.789  Negative charged surface: 148.461  Volume: 209.125
  Hydrophobic surface: 175.396  Hydrophilic surface: 290.854
 
 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


MMs03288416
PUBCHEM-ZINC05500865