MMsINC Database Search


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MMsINC code: MMs00059192

Type: Neutral
Formula: C₁₈H₁₂F₆O₂

SMILES:

FC(F)(F)C(O)(C#CC(O)(C(F)(F)F)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H12F6O2/c19-17(20,21)15(25,13-7-3-1-4-8-13)11-12-16(26,18(22,23)24)14-9-5-2-6-10-14/h1-10,25-26H/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.798 kcal/mol

Physical Properties
Molecular Weight: 374.28 g/mol	logS: -5.81548	SlogP: 5.35281	Reactive groups: 0

Topological Properties
Globularity: 0.127689	Sterimol/B1: 3.31101	Sterimol/B2: 3.41578	Sterimol/B3: 3.88755
Sterimol/B4: 5.52154	Sterimol/L: 15.2336

Surface and Volume Properties
Accessible surface: 545.308	Positive charged surface: 216.111	Negative charged surface: 329.196	Volume: 294.75
Hydrophobic surface: 314.592	Hydrophilic surface: 230.716

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

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.