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


PUBCHEM-ZINC00056609

 MMsINC code: MMs02630695
Type: Neutral
Formula: C10H14N2O4
SMILES:   OC(=O)Cc1c(c[nH]c1CN)CCC(O)=O
InChI:   InChI=1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

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)=3.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: 0.4104  SlogP: 0.38404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112062  Sterimol/B1: 2.26881  Sterimol/B2: 2.5596  Sterimol/B3: 3.96227
  Sterimol/B4: 7.46039  Sterimol/L: 13.2339 
 
 Surface and Volume Properties
  Accessible surface: 435.418  Positive charged surface: 302.818  Negative charged surface: 132.6  Volume: 206.25
  Hydrophobic surface: 136.09  Hydrophilic surface: 299.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02630696
PUBCHEM-ZINC00056609