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


IBS-ZINC04870864

 MMsINC code: MMs01903814
Type: Tautomer
Formula: C21H21NO4
SMILES:   O(C)c1cc(ccc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C21H21NO4/c1-14(23)18-19(16-9-6-10-17(13-16)26-2)22(21(25)20(18)24)12-11-15-7-4-3-5-8-15/h3-10,13,19,23H,11-12H2,1-2H3/b18-14-/t19-/m1/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)=91.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -3.98181  SlogP: 3.31777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131682  Sterimol/B1: 2.41599  Sterimol/B2: 4.72112  Sterimol/B3: 6.43183
  Sterimol/B4: 7.93164  Sterimol/L: 14.2509 
 
 Surface and Volume Properties
  Accessible surface: 606.228  Positive charged surface: 357.249  Negative charged surface: 248.98  Volume: 341.5
  Hydrophobic surface: 483.754  Hydrophilic surface: 122.474
 
 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:  
   
Parent related molecule:


MMs01903812
IBS-ZINC04870864