MMsINC Database Search


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MMsINC code: MMs02172944

Type: Neutral
Formula: C₂₃H₁₅F₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)\C=C(\C(=O)c1ccccc1)/c1ccccc1

InChI:

InChI=1/C23H15F3O2/c24-23(25,26)19-13-11-17(12-14-19)21(27)15-20(16-7-3-1-4-8-16)22(28)18-9-5-2-6-10-18/h1-15H/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.12 kcal/mol

Physical Properties
Molecular Weight: 380.365 g/mol	logS: -7.1289	SlogP: 6.1661	Reactive groups: 1

Topological Properties
Globularity: 0.10188	Sterimol/B1: 2.29138	Sterimol/B2: 4.12159	Sterimol/B3: 4.29832
Sterimol/B4: 9.66296	Sterimol/L: 15.0572

Surface and Volume Properties
Accessible surface: 620.836	Positive charged surface: 264.044	Negative charged surface: 356.792	Volume: 343.25
Hydrophobic surface: 476.619	Hydrophilic surface: 144.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.