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


IBS-ZINC04870529

 MMsINC code: MMs01903276
Type: Tautomer
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,27H,5,12-13H2,1-3H3/b21-19+/t20-/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)=102.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.30762  SlogP: 3.3032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132663  Sterimol/B1: 3.1512  Sterimol/B2: 4.11033  Sterimol/B3: 4.48731
  Sterimol/B4: 9.60091  Sterimol/L: 17.8428 
 
 Surface and Volume Properties
  Accessible surface: 694.36  Positive charged surface: 484.959  Negative charged surface: 209.401  Volume: 390.375
  Hydrophobic surface: 586.991  Hydrophilic surface: 107.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01903273
IBS-ZINC04870529