MMsINC Database Search


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MMsINC code: MMs01719973

Type: Neutral
Formula: C₁₈H₁₅F₃O₃

SMILES:

FC(F)(F)c1ccccc1\C=C\C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H15F3O3/c1-23-16-10-8-13(11-17(16)24-2)15(22)9-7-12-5-3-4-6-14(12)18(19,20)21/h3-11H,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.536 kcal/mol

Physical Properties
Molecular Weight: 336.309 g/mol	logS: -5.12082	SlogP: 4.9302	Reactive groups: 1

Topological Properties
Globularity: 0.00841712	Sterimol/B1: 2.14039	Sterimol/B2: 2.63512	Sterimol/B3: 2.64161
Sterimol/B4: 7.57595	Sterimol/L: 16.1677

Surface and Volume Properties
Accessible surface: 565.181	Positive charged surface: 305.673	Negative charged surface: 259.508	Volume: 299.375
Hydrophobic surface: 420.737	Hydrophilic surface: 144.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.