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MMsINC code: MMs00098952

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CC(C(C(O)=O)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H21NO4/c1-13(19(22)23)17(12-14-8-10-16(24-2)11-9-14)18(21)20-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2714 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.30273	SlogP: 3.21327	Reactive groups: 0

Topological Properties
Globularity: 0.0811566	Sterimol/B1: 2.0167	Sterimol/B2: 3.26299	Sterimol/B3: 5.52651
Sterimol/B4: 5.58494	Sterimol/L: 18.5002

Surface and Volume Properties
Accessible surface: 575.768	Positive charged surface: 358.018	Negative charged surface: 217.749	Volume: 317.375
Hydrophobic surface: 453.915	Hydrophilic surface: 121.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs00098953
ASINEX-ZINC00248017