MMsINC Database Search


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MMsINC code: MMs01269926

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

o1cccc1C(=O)Nc1ccc(OCC(=O)c2c(C(OCC)=O)c([nH]c2C)C)cc1

InChI:

InChI=1/C22H22N2O6/c1-4-28-22(27)20-14(3)23-13(2)19(20)17(25)12-30-16-9-7-15(8-10-16)24-21(26)18-6-5-11-29-18/h5-11,23H,4,12H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.238 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -5.03501	SlogP: 3.91524	Reactive groups: 0

Topological Properties
Globularity: 0.0668282	Sterimol/B1: 2.3714	Sterimol/B2: 4.02143	Sterimol/B3: 4.10904
Sterimol/B4: 9.85021	Sterimol/L: 20.3267

Surface and Volume Properties
Accessible surface: 727.241	Positive charged surface: 413.862	Negative charged surface: 313.379	Volume: 383.625
Hydrophobic surface: 548.552	Hydrophilic surface: 178.689

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.