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


PUBCHEM-ZINC02107919

 MMsINC code: MMs02872966
Type: Neutral
Formula: C17H17NO4
SMILES:   O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H17NO4/c1-2-10-22-15-5-3-4-13(11-15)16(19)18-14-8-6-12(7-9-14)17(20)21/h3-9,11H,2,10H2,1H3,(H,18,19)(H,20,21)

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)=73.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.90363  SlogP: 3.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116558  Sterimol/B1: 2.64097  Sterimol/B2: 2.77979  Sterimol/B3: 3.17022
  Sterimol/B4: 5.5605  Sterimol/L: 20.2977 
 
 Surface and Volume Properties
  Accessible surface: 570.937  Positive charged surface: 342.392  Negative charged surface: 228.545  Volume: 287
  Hydrophobic surface: 406.14  Hydrophilic surface: 164.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02872967
PUBCHEM-ZINC02107919