MMsINC Database Search


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MMsINC code: MMs01618442

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C17H16F3NO2/c1-11(14-8-3-4-9-15(14)23-2)21-16(22)12-6-5-7-13(10-12)17(18,19)20/h3-11H,1-2H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9574 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.73305	SlogP: 4.612	Reactive groups: 0

Topological Properties
Globularity: 0.0558994	Sterimol/B1: 2.15685	Sterimol/B2: 3.33085	Sterimol/B3: 5.3114
Sterimol/B4: 6.24999	Sterimol/L: 16.0161

Surface and Volume Properties
Accessible surface: 551.972	Positive charged surface: 281.061	Negative charged surface: 270.911	Volume: 288
Hydrophobic surface: 392.361	Hydrophilic surface: 159.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.