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MMsINC code: MMs00742897

Type: Neutral
Formula: C₁₇H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)ccc1

InChI:

InChI=1/C17H18F3NO3/c1-9-6-13(14(16(23)24)7-10(9)2)15(22)21-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,13-14H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2473 kcal/mol

Physical Properties
Molecular Weight: 341.329 g/mol	logS: -3.23162	SlogP: 4.4026	Reactive groups: 0

Topological Properties
Globularity: 0.161049	Sterimol/B1: 2.30184	Sterimol/B2: 2.742	Sterimol/B3: 5.13073
Sterimol/B4: 7.7883	Sterimol/L: 14.47

Surface and Volume Properties
Accessible surface: 544.02	Positive charged surface: 290.502	Negative charged surface: 253.518	Volume: 293.875
Hydrophobic surface: 342.149	Hydrophilic surface: 201.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00742898
CHEMBRIDGE-ZINC02942795