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


PUBCHEM-ZINC05583835

 MMsINC code: MMs03314193
Type: Neutral
Formula: C16H15NO6
SMILES:   OC1C2C3C(C(C2)C1O)C(=O)N(c1ccccc1C(O)=O)C3=O
InChI:   InChI=1/C16H15NO6/c18-12-7-5-8(13(12)19)11-10(7)14(20)17(15(11)21)9-4-2-1-3-6(9)16(22)23/h1-4,7-8,10-13,18-19H,5H2,(H,22,23)/t7-,8+,10-,11-,12-,13+/m0/s1

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)=166.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.297 g/mol  logS: -1.74652  SlogP: -0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961308  Sterimol/B1: 3.43796  Sterimol/B2: 3.85995  Sterimol/B3: 4.15403
  Sterimol/B4: 6.40483  Sterimol/L: 13.6542 
 
 Surface and Volume Properties
  Accessible surface: 496.478  Positive charged surface: 289.669  Negative charged surface: 206.809  Volume: 268.5
  Hydrophobic surface: 274.771  Hydrophilic surface: 221.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03314194
PUBCHEM-ZINC05583835