MMsINC Database Search


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MMsINC code: MMs02160502

Type: Neutral
Formula: C₁₉H₁₉F₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)COC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H19F3O2/c1-18(2,3)15-10-6-14(7-11-15)17(23)24-12-13-4-8-16(9-5-13)19(20,21)22/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9093 kcal/mol

Physical Properties
Molecular Weight: 336.353 g/mol	logS: -6.61064	SlogP: 5.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0519863	Sterimol/B1: 2.37498	Sterimol/B2: 3.90811	Sterimol/B3: 4.87425
Sterimol/B4: 5.16837	Sterimol/L: 17.8522

Surface and Volume Properties
Accessible surface: 597.52	Positive charged surface: 297.629	Negative charged surface: 299.891	Volume: 310.75
Hydrophobic surface: 396.619	Hydrophilic surface: 200.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.