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


AURORAFEINCHEMIE-ZINC06666245

 MMsINC code: MMs00478593
Type: Neutral
Formula: C17H15NO4
SMILES:   OC1(C(=O)c2c(N(C)C1=O)cccc2)c1cc(C)c(O)cc1
InChI:   InChI=1/C17H15NO4/c1-10-9-11(7-8-14(10)19)17(22)15(20)12-5-3-4-6-13(12)18(2)16(17)21/h3-9,19,22H,1-2H3/t17-/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)=100.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.29861  SlogP: 2.05902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252323  Sterimol/B1: 4.27536  Sterimol/B2: 4.55778  Sterimol/B3: 4.75646
  Sterimol/B4: 5.4095  Sterimol/L: 12.8683 
 
 Surface and Volume Properties
  Accessible surface: 503.475  Positive charged surface: 296.721  Negative charged surface: 206.754  Volume: 273.75
  Hydrophobic surface: 367.068  Hydrophilic surface: 136.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.