MMsINC Database Search


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MMsINC code: MMs03298196

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NCCOC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6145 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.49932	SlogP: 1.677	Reactive groups: 0

Topological Properties
Globularity: 0.0424544	Sterimol/B1: 2.94507	Sterimol/B2: 3.6461	Sterimol/B3: 3.81503
Sterimol/B4: 6.52296	Sterimol/L: 17.9259

Surface and Volume Properties
Accessible surface: 568.1	Positive charged surface: 393.495	Negative charged surface: 174.605	Volume: 283
Hydrophobic surface: 466.266	Hydrophilic surface: 101.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.