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MMsINC code: MMs00425146

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H14N2O5/c20-15(18-12-6-2-1-5-11(12)17(22)23)9-19-13-7-3-4-8-14(13)24-10-16(19)21/h1-8H,9-10H2,(H,18,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.485 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -3.64603	SlogP: 1.7489	Reactive groups: 0

Topological Properties
Globularity: 0.128147	Sterimol/B1: 2.85332	Sterimol/B2: 3.23697	Sterimol/B3: 5.32658
Sterimol/B4: 6.39744	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 543.68	Positive charged surface: 321.01	Negative charged surface: 222.67	Volume: 285.75
Hydrophobic surface: 376.883	Hydrophilic surface: 166.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00425147
ASINEX-ZINC04992944