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


ENAMINE-ZINC04200356

 MMsINC code: MMs01533094
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(C)c1cc(OC)ccc1-c1nn(cc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-13-8-9-14(16(10-13)24-2)17-15(18(21)22)11-20(19-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)

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)=89.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.00413  SlogP: 3.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671646  Sterimol/B1: 2.51094  Sterimol/B2: 4.93312  Sterimol/B3: 5.24387
  Sterimol/B4: 6.05965  Sterimol/L: 17.3125 
 
 Surface and Volume Properties
  Accessible surface: 578.481  Positive charged surface: 371.465  Negative charged surface: 207.017  Volume: 302.25
  Hydrophobic surface: 453.024  Hydrophilic surface: 125.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01533095
ENAMINE-ZINC04200356