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


CHEMDIV-ZINC02503357

 MMsINC code: MMs00883029
Type: Ionized
Formula: C25H15FNO4-
SMILES:   Fc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(=O)[O-])C2=O)cc
1
InChI:   InChI=1/C25H16FNO4/c26-13-9-11-14(12-10-13)27-22(28)20-19-15-5-1-3-7-17(15)25(24(30)31,21(20)23(27)29)18-8-4-2-6-16(18)19/h1-12,19-21H,(H,30,31)/p-1/t19-,20-,21+,25-/m1/s1

Download   format file 
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)=115.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.396 g/mol  logS: -5.60858  SlogP: 2.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215303  Sterimol/B1: 3.01093  Sterimol/B2: 4.86812  Sterimol/B3: 5.56511
  Sterimol/B4: 6.40374  Sterimol/L: 16.4007 
 
 Surface and Volume Properties
  Accessible surface: 583.297  Positive charged surface: 284.513  Negative charged surface: 298.785  Volume: 362.25
  Hydrophobic surface: 478.591  Hydrophilic surface: 104.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00883028
CHEMDIV-ZINC02503357