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MMsINC code: MMs00784183

Type: Tautomer
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(/O)\C(=O)Nc1ccccc1

InChI:

InChI=1/C17H15NO4/c1-22-14-9-7-12(8-10-14)15(19)11-16(20)17(21)18-13-5-3-2-4-6-13/h2-11,20H,1H3,(H,18,21)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.029 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.9165	SlogP: 2.9585	Reactive groups: 1

Topological Properties
Globularity: 0.00969689	Sterimol/B1: 2.46555	Sterimol/B2: 2.54973	Sterimol/B3: 2.92481
Sterimol/B4: 6.58775	Sterimol/L: 18.3495

Surface and Volume Properties
Accessible surface: 552.079	Positive charged surface: 328.323	Negative charged surface: 223.756	Volume: 281.25
Hydrophobic surface: 439.397	Hydrophilic surface: 112.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00784181
CHEMBRIDGE-ZINC04754461