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


AURORAFEINCHEMIE-ZINC06666855

 MMsINC code: MMs00479268
Type: Neutral
Formula: C18H13NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N1C=3C(CCCC2=3)c2c1cccc2
InChI:   InChI=1/C18H13NO4/c20-13-8-14(21)23-17-11-6-3-5-10-9-4-1-2-7-12(9)19(16(10)11)18(22)15(13)17/h1-2,4,7-8,10,20H,3,5-6H2/t10-/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)=106.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -4.65504  SlogP: 2.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345511  Sterimol/B1: 3.03106  Sterimol/B2: 3.16508  Sterimol/B3: 3.55691
  Sterimol/B4: 6.98702  Sterimol/L: 14.2251 
 
 Surface and Volume Properties
  Accessible surface: 487.209  Positive charged surface: 295.178  Negative charged surface: 192.031  Volume: 269.875
  Hydrophobic surface: 355.468  Hydrophilic surface: 131.741
 
 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.