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


PUBCHEM-ZINC03748335

 MMsINC code: MMs03068821
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(C)c1cc(OC)c2c(cccc2)c1-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C16H14N2O4/c1-21-13-8-14(22-2)15(10-6-4-3-5-9(10)13)11-7-12(16(19)20)18-17-11/h3-8H,1-2H3,(H,17,18)(H,19,20)

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)=76.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.31706  SlogP: 2.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319078  Sterimol/B1: 3.00938  Sterimol/B2: 3.10735  Sterimol/B3: 4.27506
  Sterimol/B4: 7.65874  Sterimol/L: 15.4914 
 
 Surface and Volume Properties
  Accessible surface: 517.801  Positive charged surface: 345.001  Negative charged surface: 161.729  Volume: 270.375
  Hydrophobic surface: 355.812  Hydrophilic surface: 161.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03068822
PUBCHEM-ZINC03748335