MMsINC Database Search


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MMsINC code: MMs03250689

Type: Neutral
Formula: C₁₁H₉F₃O

SMILES:

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

InChI:

InChI=1/C11H9F3O/c1-10(15,7-8-11(12,13)14)9-5-3-2-4-6-9/h2-6,15H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3115 kcal/mol

Physical Properties
Molecular Weight: 214.186 g/mol	logS: -3.49434	SlogP: 3.19121	Reactive groups: 0

Topological Properties
Globularity: 0.260337	Sterimol/B1: 2.08029	Sterimol/B2: 3.812	Sterimol/B3: 3.85999
Sterimol/B4: 6.42985	Sterimol/L: 11.9374

Surface and Volume Properties
Accessible surface: 409.301	Positive charged surface: 157.529	Negative charged surface: 251.771	Volume: 186.75
Hydrophobic surface: 214.897	Hydrophilic surface: 194.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.