MMsINC Database Search


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MMsINC code: MMs03950728

Type: Ionized
Formula: C₁₅H₇F₆O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8154 kcal/mol

Physical Properties
Molecular Weight: 333.207 g/mol	logS: -6.15421	SlogP: 4.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0558429	Sterimol/B1: 2.34773	Sterimol/B2: 3.88038	Sterimol/B3: 3.99437
Sterimol/B4: 5.8389	Sterimol/L: 13.9753

Surface and Volume Properties
Accessible surface: 494.35	Positive charged surface: 123.367	Negative charged surface: 365.724	Volume: 250.75
Hydrophobic surface: 200.996	Hydrophilic surface: 293.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03950727
TYGER-ZINC04204236