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


PUBCHEM-ZINC05385343

 MMsINC code: MMs03254496
Type: Tautomer
Formula: C17H19NO6
SMILES:   Oc1cc(ccc1O)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C17H19NO6/c1-8-13(16(21)23-3)15(10-5-6-11(19)12(20)7-10)14(9(2)18-8)17(22)24-4/h5-7,13-15,19-20H,1H2,2-4H3/t13-,14-,15+/m1/s1

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)=109.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -2.04397  SlogP: 1.748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305129  Sterimol/B1: 2.15529  Sterimol/B2: 3.98544  Sterimol/B3: 5.31707
  Sterimol/B4: 8.97538  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 550.089  Positive charged surface: 399.009  Negative charged surface: 151.08  Volume: 303.625
  Hydrophobic surface: 380.338  Hydrophilic surface: 169.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs03254493
PUBCHEM-ZINC05385343