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MMsINC code: MMs01749586

Type: Tautomer
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C1N(CC=C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H16FNO3/c1-2-11-22-17(14-9-6-10-15(21)12-14)16(19(24)20(22)25)18(23)13-7-4-3-5-8-13/h2-10,12,17,24H,1,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6497 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -4.65381	SlogP: 3.6855	Reactive groups: 1

Topological Properties
Globularity: 0.281331	Sterimol/B1: 2.37738	Sterimol/B2: 2.52371	Sterimol/B3: 6.58214
Sterimol/B4: 9.56584	Sterimol/L: 13.7601

Surface and Volume Properties
Accessible surface: 572.148	Positive charged surface: 290.332	Negative charged surface: 281.816	Volume: 317.125
Hydrophobic surface: 414.645	Hydrophilic surface: 157.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01749585
IBS-ZINC00536326