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MMsINC code: MMs00498373

Type: Neutral
Formula: C₁₆H₁₆F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C2CC(=CCC2C(O)=O)C)cc1

InChI:

InChI=1/C16H16F3NO4/c1-9-2-7-12(15(22)23)13(8-9)14(21)20-10-3-5-11(6-4-10)24-16(17,18)19/h2-6,12-13H,7-8H2,1H3,(H,20,21)(H,22,23)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5651 kcal/mol

Physical Properties
Molecular Weight: 343.301 g/mol	logS: -3.034	SlogP: 4.0007	Reactive groups: 0

Topological Properties
Globularity: 0.117079	Sterimol/B1: 2.15579	Sterimol/B2: 3.61663	Sterimol/B3: 3.92422
Sterimol/B4: 8.42116	Sterimol/L: 15.4049

Surface and Volume Properties
Accessible surface: 532.708	Positive charged surface: 278.873	Negative charged surface: 253.834	Volume: 283.5
Hydrophobic surface: 307.049	Hydrophilic surface: 225.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00498374
CHEMBLOCK-ZINC00106225