MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00233535

Type: Neutral
Formula: C₁₁H₆F₆N₂O₄

SMILES:

FC(F)(F)C(=O)Nc1cc(cc(NC(=O)C(F)(F)F)c1)C(O)=O

InChI:

InChI=1/C11H6F6N2O4/c12-10(13,14)8(22)18-5-1-4(7(20)21)2-6(3-5)19-9(23)11(15,16)17/h1-3H,(H,18,22)(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.092 kcal/mol

Physical Properties
Molecular Weight: 344.167 g/mol	logS: -3.92444	SlogP: 3.2262	Reactive groups: 0

Topological Properties
Globularity: 0.0277753	Sterimol/B1: 2.75049	Sterimol/B2: 2.89136	Sterimol/B3: 5.0923
Sterimol/B4: 5.25095	Sterimol/L: 14.7113

Surface and Volume Properties
Accessible surface: 483.871	Positive charged surface: 150.085	Negative charged surface: 333.786	Volume: 230.875
Hydrophobic surface: 77.3655	Hydrophilic surface: 406.5055

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs00233536
ASINEX-ZINC01233585