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MMsINC code: MMs00138468

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(NC(=O)CC(C(C)c2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-13(14-6-4-3-5-7-14)17(19(22)23)12-18(21)20-15-8-10-16(24-2)11-9-15/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)=91.3012 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.61618	SlogP: 3.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0768376	Sterimol/B1: 3.04862	Sterimol/B2: 3.76596	Sterimol/B3: 3.89039
Sterimol/B4: 7.43476	Sterimol/L: 16.8954

Surface and Volume Properties
Accessible surface: 591.893	Positive charged surface: 391.402	Negative charged surface: 200.491	Volume: 317.125
Hydrophobic surface: 460.972	Hydrophilic surface: 130.921

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

MMs00138469
ASINEX-ZINC00535121