MMsINC Database Search


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MMsINC code: MMs03754625

Type: Neutral
Formula: C₁₆H₁₁F₃O

SMILES:

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

InChI:

InChI=1/C16H11F3O/c17-16(18,19)12-11-15(20,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6971 kcal/mol

Physical Properties
Molecular Weight: 276.257 g/mol	logS: -4.93503	SlogP: 4.21961	Reactive groups: 0

Topological Properties
Globularity: 0.35223	Sterimol/B1: 2.55191	Sterimol/B2: 3.23289	Sterimol/B3: 4.98427
Sterimol/B4: 7.81246	Sterimol/L: 11.7082

Surface and Volume Properties
Accessible surface: 478.729	Positive charged surface: 183.014	Negative charged surface: 295.715	Volume: 247.75
Hydrophobic surface: 317.764	Hydrophilic surface: 160.965

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

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Ions/Tautomers related molecules: no related molecules available.