MMsINC Database Search


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MMsINC code: MMs02476609

Type: Neutral
Formula: C₁₇H₂₃NO₇

SMILES:

O1C(COCCOC(=O)c2nc(ccc2)C(OCCOCC1C)=O)C

InChI:

InChI=1/C17H23NO7/c1-12-10-21-6-8-23-16(19)14-4-3-5-15(18-14)17(20)24-9-7-22-11-13(2)25-12/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.242 kcal/mol

Physical Properties
Molecular Weight: 353.371 g/mol	logS: -2.42722	SlogP: 1.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0646356	Sterimol/B1: 2.00764	Sterimol/B2: 4.59365	Sterimol/B3: 4.88036
Sterimol/B4: 7.38011	Sterimol/L: 15.218

Surface and Volume Properties
Accessible surface: 585.405	Positive charged surface: 434.931	Negative charged surface: 150.474	Volume: 329.125
Hydrophobic surface: 442.78	Hydrophilic surface: 142.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.