MMsINC Database Search


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MMsINC code: MMs00157254

Type: Neutral
Formula: C₁₈H₁₄F₆N₂O₄

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1OC)-c1cc(OC)c(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C18H14F6N2O4/c1-29-13-7-9(3-5-11(13)25-15(27)17(19,20)21)10-4-6-12(14(8-10)30-2)26-16(28)18(22,23)24/h3-8H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.851 kcal/mol

Physical Properties
Molecular Weight: 436.308 g/mol	logS: -6.48218	SlogP: 5.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0125031	Sterimol/B1: 2.35733	Sterimol/B2: 2.75967	Sterimol/B3: 2.85891
Sterimol/B4: 9.60131	Sterimol/L: 18.3612

Surface and Volume Properties
Accessible surface: 643.537	Positive charged surface: 292.029	Negative charged surface: 339.004	Volume: 329.75
Hydrophobic surface: 328.119	Hydrophilic surface: 315.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.