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


APOLLO-ZINC02569517

 MMsINC code: MMs00054453
Type: Ionized
Formula: C24H18F2NO4-
SMILES:   Fc1cc(cc(F)c1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C24H19F2NO4/c25-15-9-14(10-16(26)12-15)11-22(23(28)29)27-24(30)31-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,27,30)(H,28,29)/p-1/t22-/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)=69.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.407 g/mol  logS: -6.76826  SlogP: 3.16447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128846  Sterimol/B1: 4.0047  Sterimol/B2: 4.21958  Sterimol/B3: 4.997
  Sterimol/B4: 6.64725  Sterimol/L: 16.144 
 
 Surface and Volume Properties
  Accessible surface: 625.664  Positive charged surface: 309.453  Negative charged surface: 306.536  Volume: 379.875
  Hydrophobic surface: 502.345  Hydrophilic surface: 123.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00054452
APOLLO-ZINC02569517