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MMsINC code: MMs00398713

Type: Ionized
Formula: C₂₂H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H16F3NO3/c23-22(24,25)15-7-5-6-14(12-15)13-26-20(27)18-10-3-1-8-16(18)17-9-2-4-11-19(17)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1282 kcal/mol

Physical Properties
Molecular Weight: 398.36 g/mol	logS: -7.01169	SlogP: 4.2438	Reactive groups: 0

Topological Properties
Globularity: 0.147271	Sterimol/B1: 2.86005	Sterimol/B2: 3.57476	Sterimol/B3: 5.34923
Sterimol/B4: 8.85695	Sterimol/L: 14.8523

Surface and Volume Properties
Accessible surface: 614.264	Positive charged surface: 269.543	Negative charged surface: 344.722	Volume: 347.25
Hydrophobic surface: 425.813	Hydrophilic surface: 188.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00398712
ASINEX-ZINC04898521