MMsINC Database Search


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MMsINC code: MMs01358066

Type: Neutral
Formula: C₂₃H₁₉F₂NO₃

SMILES:

Fc1cccc(F)c1C(OC(C(=O)Nc1cc(ccc1C)C)c1ccccc1)=O

InChI:

InChI=1/C23H19F2NO3/c1-14-11-12-15(2)19(13-14)26-22(27)21(16-7-4-3-5-8-16)29-23(28)20-17(24)9-6-10-18(20)25/h3-13,21H,1-2H3,(H,26,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.739 kcal/mol

Physical Properties
Molecular Weight: 395.405 g/mol	logS: -6.75529	SlogP: 5.21394	Reactive groups: 0

Topological Properties
Globularity: 0.160274	Sterimol/B1: 2.27654	Sterimol/B2: 2.50378	Sterimol/B3: 6.89736
Sterimol/B4: 9.35694	Sterimol/L: 16.5081

Surface and Volume Properties
Accessible surface: 665.245	Positive charged surface: 350.612	Negative charged surface: 314.633	Volume: 364
Hydrophobic surface: 614.438	Hydrophilic surface: 50.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.