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


CHEMBRIDGE-ZINC01135513

 MMsINC code: MMs00668402
Type: Tautomer
Formula: C23H22FNO5
SMILES:   Fc1ccccc1C\1N(CC2OCCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C23H22FNO5/c1-29-15-10-8-14(9-11-15)21(26)19-20(17-6-2-3-7-18(17)24)25(23(28)22(19)27)13-16-5-4-12-30-16/h2-3,6-11,16,20,26H,4-5,12-13H2,1H3/b21-19+/t16-,20-/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)=121.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.429 g/mol  logS: -4.90298  SlogP: 3.5305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817267  Sterimol/B1: 2.58429  Sterimol/B2: 5.20816  Sterimol/B3: 5.49388
  Sterimol/B4: 5.54893  Sterimol/L: 18.2704 
 
 Surface and Volume Properties
  Accessible surface: 627.601  Positive charged surface: 411.767  Negative charged surface: 215.834  Volume: 374.75
  Hydrophobic surface: 528.262  Hydrophilic surface: 99.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00668399
CHEMBRIDGE-ZINC01135513