MMsINC Database Search


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MMsINC code: MMs00931694

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(=O)N)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.599 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.73419	SlogP: 1.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0113089	Sterimol/B1: 2.13662	Sterimol/B2: 3.12549	Sterimol/B3: 4.27996
Sterimol/B4: 5.42357	Sterimol/L: 17.8373

Surface and Volume Properties
Accessible surface: 548.889	Positive charged surface: 348.619	Negative charged surface: 200.27	Volume: 279.125
Hydrophobic surface: 404.048	Hydrophilic surface: 144.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.