MMsINC Database Search


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MMsINC code: MMs01461048

Type: Neutral
Formula: C₂₂H₂₂N₂O₆

SMILES:

o1nc(C)c(COc2cc(ccc2)C(OCC(=O)Nc2ccc(OC)cc2)=O)c1C

InChI:

InChI=1/C22H22N2O6/c1-14-20(15(2)30-24-14)12-28-19-6-4-5-16(11-19)22(26)29-13-21(25)23-17-7-9-18(27-3)10-8-17/h4-11H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.17 kcal/mol

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -4.90483	SlogP: 3.94094	Reactive groups: 0

Topological Properties
Globularity: 0.0357249	Sterimol/B1: 2.38971	Sterimol/B2: 3.29044	Sterimol/B3: 4.94819
Sterimol/B4: 6.4503	Sterimol/L: 24.049

Surface and Volume Properties
Accessible surface: 733.783	Positive charged surface: 448.944	Negative charged surface: 284.839	Volume: 383.75
Hydrophobic surface: 603.766	Hydrophilic surface: 130.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.