MMsINC Database Search


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MMsINC code: MMs01418110

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O

InChI:

InChI=1/C22H26N2O6/c1-5-15-9-6-7-10-16(15)23-19(25)13-24(2)20(26)14-30-22(27)21-17(28-3)11-8-12-18(21)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)=136.782 kcal/mol

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

Topological Properties
Globularity: 0.0974794	Sterimol/B1: 2.56685	Sterimol/B2: 4.03141	Sterimol/B3: 6.61197
Sterimol/B4: 7.1055	Sterimol/L: 18.2905

Surface and Volume Properties
Accessible surface: 741.961	Positive charged surface: 525.682	Negative charged surface: 216.28	Volume: 396.375
Hydrophobic surface: 617.664	Hydrophilic surface: 124.297

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.