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MMsINC code: MMs00498367

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7585 kcal/mol

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

Topological Properties
Globularity: 0.113854	Sterimol/B1: 2.11027	Sterimol/B2: 3.54237	Sterimol/B3: 4.00718
Sterimol/B4: 8.59932	Sterimol/L: 15.1947

Surface and Volume Properties
Accessible surface: 537.266	Positive charged surface: 283.307	Negative charged surface: 253.959	Volume: 284.5
Hydrophobic surface: 311.29	Hydrophilic surface: 225.976

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

MMs00498368
CHEMBLOCK-ZINC00106216