MMsINC Database Search


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MMsINC code: MMs00260869

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

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)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0339 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.2162	SlogP: 2.0785	Reactive groups: 0

Topological Properties
Globularity: 0.0592044	Sterimol/B1: 2.55038	Sterimol/B2: 2.96636	Sterimol/B3: 4.08219
Sterimol/B4: 7.82839	Sterimol/L: 15.8295

Surface and Volume Properties
Accessible surface: 572.703	Positive charged surface: 393.643	Negative charged surface: 179.059	Volume: 298
Hydrophobic surface: 436.466	Hydrophilic surface: 136.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00260870
ASINEX-ZINC02027215