MMsINC Database Search


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MMsINC code: MMs02562253

Type: Neutral
Formula: C₂₂H₂₆N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C22H26N2O7/c1-13-6-7-16(14(2)8-13)24-19(25)12-31-20(26)11-23-22(27)15-9-17(28-3)21(30-5)18(10-15)29-4/h6-10H,11-12H2,1-5H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.581 kcal/mol

Physical Properties
Molecular Weight: 430.457 g/mol	logS: -4.72114	SlogP: 2.24094	Reactive groups: 1

Topological Properties
Globularity: 0.0115291	Sterimol/B1: 2.9425	Sterimol/B2: 3.30688	Sterimol/B3: 3.6477
Sterimol/B4: 7.31101	Sterimol/L: 23.8293

Surface and Volume Properties
Accessible surface: 774.783	Positive charged surface: 562.156	Negative charged surface: 212.627	Volume: 404
Hydrophobic surface: 623.972	Hydrophilic surface: 150.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.