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


AURORAFEINCHEMIE-ZINC00344169

 MMsINC code: MMs00446644
Type: Neutral
Formula: C19H15NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N1C3=C2CCCC3(c2c1cccc2)C
InChI:   InChI=1/C19H15NO4/c1-19-8-4-5-10-16-15(13(21)9-14(22)24-16)18(23)20(17(10)19)12-7-3-2-6-11(12)19/h2-3,6-7,9,21H,4-5,8H2,1H3/t19-/m1/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)=115.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.332 g/mol  logS: -4.85681  SlogP: 2.9953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815986  Sterimol/B1: 2.24022  Sterimol/B2: 3.86486  Sterimol/B3: 5.16745
  Sterimol/B4: 6.81747  Sterimol/L: 14.0807 
 
 Surface and Volume Properties
  Accessible surface: 503.987  Positive charged surface: 302.927  Negative charged surface: 201.06  Volume: 287.125
  Hydrophobic surface: 355.668  Hydrophilic surface: 148.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.