MMsINC Database Search


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MMsINC code: MMs00770763

Type: Neutral
Formula: C₁₄H₂₀O₁₀

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(O)C1OC(=O)C

InChI:

InChI=1/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3375 kcal/mol

Physical Properties
Molecular Weight: 348.304 g/mol	logS: -1.22233	SlogP: -0.9382	Reactive groups: 0

Topological Properties
Globularity: 0.196695	Sterimol/B1: 2.2968	Sterimol/B2: 3.98514	Sterimol/B3: 4.61641
Sterimol/B4: 9.45321	Sterimol/L: 13.5619

Surface and Volume Properties
Accessible surface: 575.414	Positive charged surface: 362.587	Negative charged surface: 212.827	Volume: 300
Hydrophobic surface: 395.761	Hydrophilic surface: 179.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.