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MMsINC code: MMs03957313

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC(CC(O)=O)C)cc1

InChI:

InChI=1/C19H21NO4/c1-14(12-19(22)23)11-18(21)20-16-7-9-17(10-8-16)24-13-15-5-3-2-4-6-15/h2-10,14H,11-13H2,1H3,(H,20,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.03 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.88192	SlogP: 3.9714	Reactive groups: 0

Topological Properties
Globularity: 0.029691	Sterimol/B1: 2.47287	Sterimol/B2: 2.68487	Sterimol/B3: 4.18367
Sterimol/B4: 5.21364	Sterimol/L: 21.473

Surface and Volume Properties
Accessible surface: 621.791	Positive charged surface: 379.788	Negative charged surface: 242.003	Volume: 319.375
Hydrophobic surface: 468.647	Hydrophilic surface: 153.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03957314
VITASM-ZINC04691213