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


IBS-ZINC04860353

 MMsINC code: MMs01902264
Type: Neutral
Formula: C16H16N2O5
SMILES:   O=C\1N(C(C)(C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H16N2O5/c1-16(2,3)18-13(20)11(12(19)17-15(18)23)8-9-4-6-10(7-5-9)14(21)22/h4-8H,1-3H3,(H,21,22)(H,17,19,23)/b11-8-

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)=71.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.313 g/mol  logS: -3.65614  SlogP: 1.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097301  Sterimol/B1: 2.53386  Sterimol/B2: 3.31193  Sterimol/B3: 3.84086
  Sterimol/B4: 7.86318  Sterimol/L: 13.7799 
 
 Surface and Volume Properties
  Accessible surface: 510.051  Positive charged surface: 305.35  Negative charged surface: 204.701  Volume: 278.375
  Hydrophobic surface: 260.445  Hydrophilic surface: 249.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01902265
IBS-ZINC04860353