MMsINC Database Search


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MMsINC code: MMs03219524

Type: Neutral
Formula: C₁₅H₁₉NO₇

SMILES:

O1C(C(O)C(NC(=O)C)C=O)C(O)COC1c1ccc(O)cc1

InChI:

InChI=1/C15H19NO7/c1-8(18)16-11(6-17)13(21)14-12(20)7-22-15(23-14)9-2-4-10(19)5-3-9/h2-6,11-15,19-21H,7H2,1H3,(H,16,18)/t11-,12+,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2593 kcal/mol

Physical Properties
Molecular Weight: 325.317 g/mol	logS: -1.11874	SlogP: -0.6729	Reactive groups: 1

Topological Properties
Globularity: 0.101749	Sterimol/B1: 2.49471	Sterimol/B2: 3.05629	Sterimol/B3: 3.95858
Sterimol/B4: 8.76744	Sterimol/L: 13.3953

Surface and Volume Properties
Accessible surface: 513.337	Positive charged surface: 329.38	Negative charged surface: 183.956	Volume: 288.5
Hydrophobic surface: 296.957	Hydrophilic surface: 216.38

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.