MMsINC Database Search


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MMsINC code: MMs02468214

Type: Neutral
Formula: C₁₈H₂₈N₂O₈

SMILES:

O(CC(=O)NCC(OC)OC)c1ccccc1OCC(=O)NCC(OC)OC

InChI:

InChI=1/C18H28N2O8/c1-23-17(24-2)9-19-15(21)11-27-13-7-5-6-8-14(13)28-12-16(22)20-10-18(25-3)26-4/h5-8,17-18H,9-12H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.943 kcal/mol

Physical Properties
Molecular Weight: 400.428 g/mol	logS: -2.1628	SlogP: -0.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0277977	Sterimol/B1: 2.48176	Sterimol/B2: 2.88611	Sterimol/B3: 5.54814
Sterimol/B4: 8.37507	Sterimol/L: 21.5102

Surface and Volume Properties
Accessible surface: 749.749	Positive charged surface: 601.492	Negative charged surface: 148.257	Volume: 373.375
Hydrophobic surface: 613.816	Hydrophilic surface: 135.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: 0

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Ions/Tautomers related molecules: no related molecules available.