MMsINC Database Search


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

MMsINC code: MMs00554078

Type: Ionized
Formula: C₁₁H₅F₆N₂O₄-

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1NC(=O)C(F)(F)F)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3063 kcal/mol

Physical Properties
Molecular Weight: 343.159 g/mol	logS: -4.18489	SlogP: 1.8915	Reactive groups: 0

Topological Properties
Globularity: 0.0310141	Sterimol/B1: 2.53665	Sterimol/B2: 2.59424	Sterimol/B3: 2.66165
Sterimol/B4: 8.45963	Sterimol/L: 12.8029

Surface and Volume Properties
Accessible surface: 474.749	Positive charged surface: 109.774	Negative charged surface: 364.975	Volume: 228.875
Hydrophobic surface: 94.703	Hydrophilic surface: 380.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00554077
CHEMBLOCK-ZINC04491987