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MMsINC code: MMs01820688

Type: Neutral
Formula: C₁₉H₁₇FN₂O₄

SMILES:

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

InChI:

InChI=1/C19H17FN2O4/c20-15-8-6-13(7-9-15)12-16(19(26)21-11-10-17(23)24)22-18(25)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,26)(H,22,25)(H,23,24)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.04 kcal/mol

Physical Properties
Molecular Weight: 356.353 g/mol	logS: -4.21559	SlogP: 2.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0597161	Sterimol/B1: 3.21535	Sterimol/B2: 3.82838	Sterimol/B3: 5.42644
Sterimol/B4: 6.68079	Sterimol/L: 16.482

Surface and Volume Properties
Accessible surface: 603.782	Positive charged surface: 329.24	Negative charged surface: 274.542	Volume: 322.75
Hydrophobic surface: 448.323	Hydrophilic surface: 155.459

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

MMs01820689
IBS-ZINC02272583