MMsINC Database Search


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MMsINC code: MMs03950727

Type: Neutral
Formula: C₁₅H₈F₆O₂

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-1-3-9(4-2-8)13(22)23/h1-7H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7111 kcal/mol

Physical Properties
Molecular Weight: 334.215 g/mol	logS: -5.89376	SlogP: 5.7124	Reactive groups: 0

Topological Properties
Globularity: 0.0144519	Sterimol/B1: 2.63906	Sterimol/B2: 2.81683	Sterimol/B3: 3.36986
Sterimol/B4: 6.32214	Sterimol/L: 14.4894

Surface and Volume Properties
Accessible surface: 489.755	Positive charged surface: 130.954	Negative charged surface: 347.729	Volume: 249.25
Hydrophobic surface: 189.01	Hydrophilic surface: 300.745

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

MMs03950728
TYGER-ZINC04204236