MMsINC Database Search


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MMsINC code: MMs00076450

Type: Neutral
Formula: C₂₀H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C20H14F3NO/c21-20(22,23)14-8-5-13(6-9-14)17-11-18(25)24-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-10,17H,11H2,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2656 kcal/mol

Physical Properties
Molecular Weight: 341.332 g/mol	logS: -6.22965	SlogP: 5.6442	Reactive groups: 0

Topological Properties
Globularity: 0.227798	Sterimol/B1: 3.0291	Sterimol/B2: 3.33469	Sterimol/B3: 5.14623
Sterimol/B4: 6.49287	Sterimol/L: 15.0185

Surface and Volume Properties
Accessible surface: 537.084	Positive charged surface: 226.165	Negative charged surface: 299.848	Volume: 298.125
Hydrophobic surface: 380.616	Hydrophilic surface: 156.468

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

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: no related molecules available.