MMsINC Database Search


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MMsINC code: MMs03458689

Type: Neutral
Formula: C₁₆H₁₅F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O)(CC)c1ccc(O)cc1

InChI:

InChI=1/C16H15F3O2/c1-2-15(21,11-6-8-14(20)9-7-11)12-4-3-5-13(10-12)16(17,18)19/h3-10,20-21H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3086 kcal/mol

Physical Properties
Molecular Weight: 296.288 g/mol	logS: -4.14738	SlogP: 4.6799	Reactive groups: 0

Topological Properties
Globularity: 0.239902	Sterimol/B1: 2.41494	Sterimol/B2: 3.67047	Sterimol/B3: 4.46147
Sterimol/B4: 7.8442	Sterimol/L: 12.6126

Surface and Volume Properties
Accessible surface: 486.116	Positive charged surface: 233.18	Negative charged surface: 252.935	Volume: 260.125
Hydrophobic surface: 285.413	Hydrophilic surface: 200.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.