MMsINC Database Search


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MMsINC code: MMs02293081

Type: Neutral
Formula: C₂₁H₁₅F₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H15F3O/c22-21(23,24)18-11-6-10-17(14-18)20(25)19-12-5-4-9-16(19)13-15-7-2-1-3-8-15/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.13 kcal/mol

Physical Properties
Molecular Weight: 340.344 g/mol	logS: -6.63062	SlogP: 5.83867	Reactive groups: 0

Topological Properties
Globularity: 0.158258	Sterimol/B1: 2.31432	Sterimol/B2: 3.67054	Sterimol/B3: 4.12806
Sterimol/B4: 9.039	Sterimol/L: 14.2071

Surface and Volume Properties
Accessible surface: 557.337	Positive charged surface: 245.138	Negative charged surface: 312.199	Volume: 309.75
Hydrophobic surface: 432.534	Hydrophilic surface: 124.803

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.