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


CHEMBLOCK-ZINC04717807

 MMsINC code: MMs00572693
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1CCN(CC1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C12H14N2O4/c15-11(16)9-3-1-2-4-10(9)13-12(17)14-5-7-18-8-6-14/h1-4H,5-8H2,(H,13,17)(H,15,16)

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)=54.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.58308  SlogP: 1.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058533  Sterimol/B1: 3.18786  Sterimol/B2: 3.39979  Sterimol/B3: 3.68146
  Sterimol/B4: 6.32758  Sterimol/L: 13.2741 
 
 Surface and Volume Properties
  Accessible surface: 451.169  Positive charged surface: 321.08  Negative charged surface: 130.089  Volume: 225.125
  Hydrophobic surface: 327.021  Hydrophilic surface: 124.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00572694
CHEMBLOCK-ZINC04717807