MMsINC Database Search


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MMsINC code: MMs01416008

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.66 kcal/mol

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -4.60607	SlogP: 2.52007	Reactive groups: 0

Topological Properties
Globularity: 0.068139	Sterimol/B1: 2.46456	Sterimol/B2: 4.79441	Sterimol/B3: 6.78117
Sterimol/B4: 7.1014	Sterimol/L: 19.1501

Surface and Volume Properties
Accessible surface: 738.228	Positive charged surface: 534.348	Negative charged surface: 203.88	Volume: 396.75
Hydrophobic surface: 611.293	Hydrophilic surface: 126.935

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.