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


AURORAFEINCHEMIE-ZINC04000335

 MMsINC code: MMs00460579
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-22-17-9-8-15(26-2)11-14(17)12-18(22)19(23)21-16(20(24)25)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1

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)=69.7412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.74343  SlogP: 2.97177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956727  Sterimol/B1: 2.48623  Sterimol/B2: 2.59236  Sterimol/B3: 5.38047
  Sterimol/B4: 8.43306  Sterimol/L: 16.1057 
 
 Surface and Volume Properties
  Accessible surface: 609.81  Positive charged surface: 385.847  Negative charged surface: 218.826  Volume: 337.875
  Hydrophobic surface: 481.168  Hydrophilic surface: 128.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00460580
AURORAFEINCHEMIE-ZINC04000335