MMsINC Database Search


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MMsINC code: MMs02156629

Type: Neutral
Formula: C₁₇H₉F₆NO

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1ccc(cc1)C#C

InChI:

InChI=1/C17H9F6NO/c1-2-10-3-5-14(6-4-10)24-15(25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h1,3-9H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6032 kcal/mol

Physical Properties
Molecular Weight: 357.253 g/mol	logS: -6.36018	SlogP: 5.58081	Reactive groups: 0

Topological Properties
Globularity: 0.0199029	Sterimol/B1: 2.82824	Sterimol/B2: 3.25567	Sterimol/B3: 4.54516
Sterimol/B4: 5.4648	Sterimol/L: 17.0425

Surface and Volume Properties
Accessible surface: 559.802	Positive charged surface: 159.127	Negative charged surface: 400.675	Volume: 280.125
Hydrophobic surface: 316.771	Hydrophilic surface: 243.031

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

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Ions/Tautomers related molecules: no related molecules available.