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MMsINC code: MMs00494790

Type: Tautomer
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC(O)C)C1=O)c1cccnc1

InChI:

InChI=1/C19H18N2O4/c1-12(22)11-21-16(14-8-5-9-20-10-14)15(18(24)19(21)25)17(23)13-6-3-2-4-7-13/h2-10,12,16,22,24H,11H2,1H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.257 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -2.72913	SlogP: 2.1362	Reactive groups: 1

Topological Properties
Globularity: 0.282799	Sterimol/B1: 2.14339	Sterimol/B2: 3.03741	Sterimol/B3: 7.17884
Sterimol/B4: 8.27507	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 566.27	Positive charged surface: 340.996	Negative charged surface: 225.274	Volume: 318.5
Hydrophobic surface: 391.223	Hydrophilic surface: 175.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00494789
CHEMBLOCK-ZINC00081733