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MMsINC code: MMs01749587

Type: Tautomer
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C\1N(CC=C)C(=O)C(=O)/C/1=C(\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/h2-10,12,17,23H,1,11H2/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3162 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -4.65381	SlogP: 3.5289	Reactive groups: 1

Topological Properties
Globularity: 0.179778	Sterimol/B1: 2.17179	Sterimol/B2: 3.39438	Sterimol/B3: 4.74062
Sterimol/B4: 9.49182	Sterimol/L: 14.5399

Surface and Volume Properties
Accessible surface: 564.388	Positive charged surface: 302.028	Negative charged surface: 262.36	Volume: 315.625
Hydrophobic surface: 421.488	Hydrophilic surface: 142.9

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

search links for this molecule:

Parent related molecule:

MMs01749585
IBS-ZINC00536326