MMsINC Database Search


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MMsINC code: MMs01599193

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)NCC(=O)Nc1c(cccc1C)C)=O

InChI:

InChI=1/C22H26N2O6/c1-5-29-18-11-16(9-10-17(18)28-4)22(27)30-13-20(26)23-12-19(25)24-21-14(2)7-6-8-15(21)3/h6-11H,5,12-13H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.545 kcal/mol

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -4.68452	SlogP: 2.62244	Reactive groups: 0

Topological Properties
Globularity: 0.0231742	Sterimol/B1: 2.54267	Sterimol/B2: 3.32449	Sterimol/B3: 4.89468
Sterimol/B4: 8.14684	Sterimol/L: 22.5367

Surface and Volume Properties
Accessible surface: 755.353	Positive charged surface: 512.297	Negative charged surface: 243.056	Volume: 395.875
Hydrophobic surface: 591.62	Hydrophilic surface: 163.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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.