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MMsINC code: MMs00267165

Type: Neutral
Formula: C₁₈H₁₅FN₂O₄

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(O)=O

InChI:

InChI=1/C18H15FN2O4/c19-14-8-6-12(7-9-14)10-15(18(25)20-11-16(22)23)21-17(24)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,25)(H,21,24)(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6662 kcal/mol

Physical Properties
Molecular Weight: 342.326 g/mol	logS: -4.33367	SlogP: 1.7974	Reactive groups: 0

Topological Properties
Globularity: 0.062286	Sterimol/B1: 3.74666	Sterimol/B2: 3.79317	Sterimol/B3: 4.10004
Sterimol/B4: 6.71045	Sterimol/L: 16.745

Surface and Volume Properties
Accessible surface: 572.55	Positive charged surface: 304.848	Negative charged surface: 267.702	Volume: 306.625
Hydrophobic surface: 412.185	Hydrophilic surface: 160.365

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00267168
ASINEX-ZINC02273741