MMsINC Database Search


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MMsINC code: MMs00398712

Type: Neutral
Formula: C₂₂H₁₆F₃NO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.81 kcal/mol

Physical Properties
Molecular Weight: 399.368 g/mol	logS: -6.75124	SlogP: 5.5785	Reactive groups: 0

Topological Properties
Globularity: 0.146226	Sterimol/B1: 2.45058	Sterimol/B2: 4.42776	Sterimol/B3: 4.7873
Sterimol/B4: 8.42146	Sterimol/L: 15.6411

Surface and Volume Properties
Accessible surface: 625.078	Positive charged surface: 305.651	Negative charged surface: 318.042	Volume: 346.75
Hydrophobic surface: 432.72	Hydrophilic surface: 192.358

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00398713
ASINEX-ZINC04898521