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


PUBCHEM-ZINC05923538

 MMsINC code: MMs03445154
Type: Ionized
Formula: C12H16N2O4
SMILES:   O1C(CC)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C12H16N2O4/c1-2-8-9(15)10(16)12(18-8)14-5-3-4-7(6-14)11(13)17/h3-6,8-10,12,15H,2H2,1H3,(H2,13,17)/t8-,9-,10-,12+/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)=38.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.61611  SlogP: -0.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961495  Sterimol/B1: 2.48235  Sterimol/B2: 2.58618  Sterimol/B3: 4.8846
  Sterimol/B4: 5.78993  Sterimol/L: 14.3682 
 
 Surface and Volume Properties
  Accessible surface: 468.825  Positive charged surface: 317.033  Negative charged surface: 151.792  Volume: 232.125
  Hydrophobic surface: 250.388  Hydrophilic surface: 218.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03445153
PUBCHEM-ZINC05923538