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


CHEMDIV-ZINC00543782

 MMsINC code: MMs00855082
Type: Neutral
Formula: C17H16N2O4
SMILES:   O1c2c(cc(NC(=O)C)cc2)CN(C1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H16N2O4/c1-11(20)18-14-4-7-16-13(8-14)9-19(10-23-16)15-5-2-12(3-6-15)17(21)22/h2-8H,9-10H2,1H3,(H,18,20)(H,21,22)

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)=122.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.16376  SlogP: 2.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159281  Sterimol/B1: 2.34998  Sterimol/B2: 2.4851  Sterimol/B3: 3.40555
  Sterimol/B4: 6.28816  Sterimol/L: 18.399 
 
 Surface and Volume Properties
  Accessible surface: 542.531  Positive charged surface: 328.411  Negative charged surface: 214.12  Volume: 285.25
  Hydrophobic surface: 367.925  Hydrophilic surface: 174.606
 
 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


MMs00855083
CHEMDIV-ZINC00543782