MMsINC Database Search


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MMsINC code: MMs00138471

Type: Ionized
Formula: C₁₉H₂₀NO₄-

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)/p-1/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0135 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.87663	SlogP: 2.1936	Reactive groups: 0

Topological Properties
Globularity: 0.0476357	Sterimol/B1: 2.5913	Sterimol/B2: 2.86987	Sterimol/B3: 4.3834
Sterimol/B4: 7.02591	Sterimol/L: 17.9475

Surface and Volume Properties
Accessible surface: 587.934	Positive charged surface: 354.948	Negative charged surface: 232.986	Volume: 320.125
Hydrophobic surface: 472.578	Hydrophilic surface: 115.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00138470
ASINEX-ZINC00535122