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


AURORAFEINCHEMIE-ZINC00344042

 MMsINC code: MMs00446599
Type: Neutral
Formula: C15H11NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N1c3c(CC1C)cccc23
InChI:   InChI=1/C15H11NO4/c1-7-5-8-3-2-4-9-13(8)16(7)15(19)12-10(17)6-11(18)20-14(9)12/h2-4,6-7,17H,5H2,1H3/t7-/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)=77.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.256 g/mol  logS: -3.75254  SlogP: 1.68757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398617  Sterimol/B1: 2.2717  Sterimol/B2: 2.43362  Sterimol/B3: 3.59355
  Sterimol/B4: 8.17209  Sterimol/L: 11.8106 
 
 Surface and Volume Properties
  Accessible surface: 444.667  Positive charged surface: 271.363  Negative charged surface: 173.303  Volume: 236.375
  Hydrophobic surface: 293.188  Hydrophilic surface: 151.479
 
 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.