MMsINC Database Search


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MMsINC code: MMs02138858

Type: Neutral
Formula: C₁₁H₁₀F₆N₂O

SMILES:

FC(F)(F)c1cc(cc(NCCC(=O)N)c1)C(F)(F)F

InChI:

InChI=1/C11H10F6N2O/c12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-2-1-9(18)20/h3-5,19H,1-2H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5466 kcal/mol

Physical Properties
Molecular Weight: 300.202 g/mol	logS: -3.45492	SlogP: 3.6345	Reactive groups: 0

Topological Properties
Globularity: 0.0251618	Sterimol/B1: 2.63755	Sterimol/B2: 2.63872	Sterimol/B3: 4.48521
Sterimol/B4: 4.65513	Sterimol/L: 14.3898

Surface and Volume Properties
Accessible surface: 465.912	Positive charged surface: 181.312	Negative charged surface: 284.599	Volume: 219.625
Hydrophobic surface: 134.352	Hydrophilic surface: 331.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.