MMsINC Database Search


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MMsINC code: MMs00031280

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O1C2C(OCC2OC)C(NC(=O)Nc2ccc(cc2)C(=O)C)C1

InChI:

InChI=1/C16H20N2O5/c1-9(19)10-3-5-11(6-4-10)17-16(20)18-12-7-22-15-13(21-2)8-23-14(12)15/h3-6,12-15H,7-8H2,1-2H3,(H2,17,18,20)/t12-,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6356 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.46606	SlogP: 1.1919	Reactive groups: 0

Topological Properties
Globularity: 0.0275537	Sterimol/B1: 3.27515	Sterimol/B2: 3.60154	Sterimol/B3: 3.91482
Sterimol/B4: 3.92209	Sterimol/L: 20.1419

Surface and Volume Properties
Accessible surface: 582.975	Positive charged surface: 424.794	Negative charged surface: 158.181	Volume: 298
Hydrophobic surface: 444.363	Hydrophilic surface: 138.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.