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MMsINC code: MMs00829616

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O4/c16-13(18)9-5-7-10(8-6-9)17-14(19)11-3-1-2-4-12(11)15(20)21/h5-8,11-12H,1-4H2,(H2,16,18)(H,17,19)(H,20,21)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8785 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.19116	SlogP: 0.2803	Reactive groups: 0

Topological Properties
Globularity: 0.0669651	Sterimol/B1: 2.48597	Sterimol/B2: 3.42266	Sterimol/B3: 3.72609
Sterimol/B4: 6.62942	Sterimol/L: 15.4439

Surface and Volume Properties
Accessible surface: 498.226	Positive charged surface: 309.749	Negative charged surface: 188.478	Volume: 267.875
Hydrophobic surface: 309.237	Hydrophilic surface: 188.989

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:

MMs00829615
CHEMDIV-ZINC00038610