MMsINC Database Search


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MMsINC code: MMs02270851

Type: Neutral
Formula: C₁₅H₁₁F₆NO

SMILES:

FC(F)(F)C(O)(C(c1ccccc1)c1ncccc1)C(F)(F)F

InChI:

InChI=1/C15H11F6NO/c16-14(17,18)13(23,15(19,20)21)12(10-6-2-1-3-7-10)11-8-4-5-9-22-11/h1-9,12,23H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3329 kcal/mol

Physical Properties
Molecular Weight: 335.247 g/mol	logS: -3.92059	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.304793	Sterimol/B1: 2.11001	Sterimol/B2: 3.51327	Sterimol/B3: 4.0122
Sterimol/B4: 7.00764	Sterimol/L: 11.6513

Surface and Volume Properties
Accessible surface: 462.12	Positive charged surface: 217.852	Negative charged surface: 244.268	Volume: 256.875
Hydrophobic surface: 302.51	Hydrophilic surface: 159.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.