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MMsINC code: MMs01077949

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cc(C)c(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C20H22N2O4/c1-12(2)10-18(23)21-16-9-8-14(11-13(16)3)19(24)22-17-7-5-4-6-15(17)20(25)26/h4-9,11-12H,10H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4892 kcal/mol

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -5.18685	SlogP: 2.59542	Reactive groups: 0

Topological Properties
Globularity: 0.0225961	Sterimol/B1: 2.34048	Sterimol/B2: 2.69681	Sterimol/B3: 3.93733
Sterimol/B4: 8.68219	Sterimol/L: 20.1998

Surface and Volume Properties
Accessible surface: 639.414	Positive charged surface: 365.038	Negative charged surface: 274.376	Volume: 342.875
Hydrophobic surface: 463.976	Hydrophilic surface: 175.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01077948
CHEMSTAR-ZINC01216993