MMsINC Database Search


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MMsINC code: MMs00553401

Type: Neutral
Formula: C₁₈H₂₂F₆N₂O₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccc(N(CC)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C18H22F6N2O2/c1-2-26(15(27)25-13-6-4-3-5-7-13)14-10-8-12(9-11-14)16(28,17(19,20)21)18(22,23)24/h8-11,13,28H,2-7H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9977 kcal/mol

Physical Properties
Molecular Weight: 412.374 g/mol	logS: -5.05755	SlogP: 6.0187	Reactive groups: 0

Topological Properties
Globularity: 0.0768994	Sterimol/B1: 2.37061	Sterimol/B2: 2.5587	Sterimol/B3: 4.80923
Sterimol/B4: 7.47545	Sterimol/L: 17.5574

Surface and Volume Properties
Accessible surface: 611.946	Positive charged surface: 330.775	Negative charged surface: 281.171	Volume: 339.375
Hydrophobic surface: 369.462	Hydrophilic surface: 242.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.