MMsINC Database Search


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MMsINC code: MMs00589363

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7445 kcal/mol

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

Topological Properties
Globularity: 0.198135	Sterimol/B1: 2.241	Sterimol/B2: 3.99272	Sterimol/B3: 4.61938
Sterimol/B4: 9.46691	Sterimol/L: 13.244

Surface and Volume Properties
Accessible surface: 581.619	Positive charged surface: 363.298	Negative charged surface: 218.321	Volume: 299.625
Hydrophobic surface: 398.548	Hydrophilic surface: 183.071

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.