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MMsINC code: MMs00260870

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O(C)c1ncccc1C(=O)NCC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H18N2O4/c1-23-17-14(8-5-9-18-17)16(22)19-11-13(10-15(20)21)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,19,22)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7401 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -2.47665	SlogP: 0.7438	Reactive groups: 0

Topological Properties
Globularity: 0.0598913	Sterimol/B1: 2.56719	Sterimol/B2: 3.43651	Sterimol/B3: 3.62223
Sterimol/B4: 7.96574	Sterimol/L: 15.9948

Surface and Volume Properties
Accessible surface: 572.609	Positive charged surface: 358.665	Negative charged surface: 213.944	Volume: 299.125
Hydrophobic surface: 422.866	Hydrophilic surface: 149.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00260869
ASINEX-ZINC02027215