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


PUBCHEM-ZINC03752618

 MMsINC code: MMs03070338
Type: Neutral
Formula: C19H17NO4
SMILES:   OC(=O)c1cc2c([nH]c(-c3ccc(cc3C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C19H17NO4/c1-10-3-5-13(11(2)7-10)18-15(9-17(21)22)14-8-12(19(23)24)4-6-16(14)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)(H,23,24)

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)=66.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -5.01807  SlogP: 3.77701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107015  Sterimol/B1: 3.61  Sterimol/B2: 4.35233  Sterimol/B3: 4.55963
  Sterimol/B4: 6.05139  Sterimol/L: 16.9062 
 
 Surface and Volume Properties
  Accessible surface: 560.951  Positive charged surface: 329.78  Negative charged surface: 228.335  Volume: 304
  Hydrophobic surface: 357.578  Hydrophilic surface: 203.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03070339
PUBCHEM-ZINC03752618