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MMsINC code: MMs01945038

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

O=C(C)c1ccc(NC(=O)NC(C(CC)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/p-1/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7343 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.24272	SlogP: 1.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0451975	Sterimol/B1: 2.24219	Sterimol/B2: 3.31515	Sterimol/B3: 3.81558
Sterimol/B4: 6.99253	Sterimol/L: 17.265

Surface and Volume Properties
Accessible surface: 544.066	Positive charged surface: 313.314	Negative charged surface: 230.752	Volume: 283.875
Hydrophobic surface: 345.4	Hydrophilic surface: 198.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01945037
IBS-ZINC05388319