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MMsINC code: MMs03957312

Type: Ionized
Formula: C₁₉H₂₀NO₄-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7734 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -4.14237	SlogP: 2.6367	Reactive groups: 0

Topological Properties
Globularity: 0.0305493	Sterimol/B1: 2.201	Sterimol/B2: 2.60525	Sterimol/B3: 4.33433
Sterimol/B4: 5.47847	Sterimol/L: 21.8473

Surface and Volume Properties
Accessible surface: 628.751	Positive charged surface: 352.606	Negative charged surface: 276.144	Volume: 324
Hydrophobic surface: 472.721	Hydrophilic surface: 156.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03957311
VITASM-ZINC04691212