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MMsINC code: MMs01728759

Type: Tautomer
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C17H16N2O4/c20-15(18-11-12-6-2-1-3-7-12)10-16(21)19-14-9-5-4-8-13(14)17(22)23/h1-10,19,21H,11H2,(H,18,20)(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7995 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.32707	SlogP: 2.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0342452	Sterimol/B1: 2.49817	Sterimol/B2: 4.21064	Sterimol/B3: 4.26985
Sterimol/B4: 5.25637	Sterimol/L: 18.4279

Surface and Volume Properties
Accessible surface: 568.53	Positive charged surface: 339.046	Negative charged surface: 229.483	Volume: 291.625
Hydrophobic surface: 396.494	Hydrophilic surface: 172.036

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs01728756
IBS-ZINC00045281