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MMsINC code: MMs01474575

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC2CC2)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1647 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.84648	SlogP: 2.08542	Reactive groups: 0

Topological Properties
Globularity: 0.0432948	Sterimol/B1: 2.27837	Sterimol/B2: 2.97518	Sterimol/B3: 3.86128
Sterimol/B4: 10.2419	Sterimol/L: 15.5187

Surface and Volume Properties
Accessible surface: 565.831	Positive charged surface: 311.292	Negative charged surface: 254.539	Volume: 283.75
Hydrophobic surface: 411.846	Hydrophilic surface: 153.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.