MMsINC Database Search


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MMsINC code: MMs00627052

Type: Neutral
Formula: C₁₆H₁₆F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2ccccc2C(CC)C)nc1

InChI:

InChI=1/C16H16F3NO/c1-3-11(2)13-6-4-5-7-14(13)21-15-9-8-12(10-20-15)16(17,18)19/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5895 kcal/mol

Physical Properties
Molecular Weight: 295.304 g/mol	logS: -4.98339	SlogP: 5.7177	Reactive groups: 0

Topological Properties
Globularity: 0.187926	Sterimol/B1: 2.03011	Sterimol/B2: 2.96294	Sterimol/B3: 4.87892
Sterimol/B4: 8.71947	Sterimol/L: 12.941

Surface and Volume Properties
Accessible surface: 501.669	Positive charged surface: 257.373	Negative charged surface: 244.296	Volume: 268.125
Hydrophobic surface: 353.605	Hydrophilic surface: 148.064

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

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Ions/Tautomers related molecules: no related molecules available.