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MMsINC code: MMs01992464

Type: Tautomer
Formula: C₂₂H₁₇FN₂O₄

SMILES:

Fc1cc(ccc1C)C(=O)C=1C(N(Cc2occc2)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C22H17FN2O4/c1-13-6-7-14(10-17(13)23)20(26)18-19(15-4-2-8-24-11-15)25(22(28)21(18)27)12-16-5-3-9-29-16/h2-11,19,27H,12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3705 kcal/mol

Physical Properties
Molecular Weight: 392.386 g/mol	logS: -4.57938	SlogP: 4.26252	Reactive groups: 1

Topological Properties
Globularity: 0.272709	Sterimol/B1: 3.81007	Sterimol/B2: 4.79599	Sterimol/B3: 6.63751
Sterimol/B4: 8.26312	Sterimol/L: 13.7594

Surface and Volume Properties
Accessible surface: 626.822	Positive charged surface: 339.18	Negative charged surface: 287.641	Volume: 355.25
Hydrophobic surface: 489.684	Hydrophilic surface: 137.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01992463
IFLAB-ZINC02533803