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MAYBRIDGE-ZINC00152809

MMsINC code: MMs02142199

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-13(22)20-16-7-9-17(10-8-16)21-18(23)11-15(12-19(24)25)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5721 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -3.52048	SlogP: 1.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0503579	Sterimol/B1: 3.88104	Sterimol/B2: 4.22965	Sterimol/B3: 4.45438
Sterimol/B4: 4.46739	Sterimol/L: 20.0346

Surface and Volume Properties
Accessible surface: 611.684	Positive charged surface: 324.505	Negative charged surface: 287.179	Volume: 327.5
Hydrophobic surface: 435.098	Hydrophilic surface: 176.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02142198
MAYBRIDGE-ZINC00152809