MMsINC Database Search


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MMsINC code: MMs01467537

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C19H22N2O6/c1-5-26-19(24)17-11(2)16(12(3)20-17)18(23)27-10-15(22)21-13-8-6-7-9-14(13)25-4/h6-9,20H,5,10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8878 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -3.59236	SlogP: 2.61234	Reactive groups: 0

Topological Properties
Globularity: 0.052358	Sterimol/B1: 2.84998	Sterimol/B2: 4.40301	Sterimol/B3: 5.78311
Sterimol/B4: 5.99756	Sterimol/L: 21.0893

Surface and Volume Properties
Accessible surface: 692.569	Positive charged surface: 463.285	Negative charged surface: 229.284	Volume: 351.625
Hydrophobic surface: 522.214	Hydrophilic surface: 170.355

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.