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MMsINC code: MMs00104255

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCCC2C(O)=O)c1C

InChI:

InChI=1/C16H16N2O4/c1-10-13(14(17-22-10)11-6-3-2-4-7-11)15(19)18-9-5-8-12(18)16(20)21/h2-4,6-7,12H,5,8-9H2,1H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4811 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.32816	SlogP: 2.33922	Reactive groups: 0

Topological Properties
Globularity: 0.159526	Sterimol/B1: 2.56039	Sterimol/B2: 3.92967	Sterimol/B3: 4.04157
Sterimol/B4: 8.17271	Sterimol/L: 13.5885

Surface and Volume Properties
Accessible surface: 497.194	Positive charged surface: 276.183	Negative charged surface: 221.011	Volume: 277.375
Hydrophobic surface: 371.015	Hydrophilic surface: 126.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00104256
ASINEX-ZINC00269966