MMsINC Database Search


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MMsINC code: MMs02423224

Type: Neutral
Formula: C₁₄H₂₀O₁₀

SMILES:

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

InChI:

InChI=1/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,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)=63.8396 kcal/mol

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

Topological Properties
Globularity: 0.450046	Sterimol/B1: 2.56544	Sterimol/B2: 3.60503	Sterimol/B3: 6.76521
Sterimol/B4: 7.57892	Sterimol/L: 13.2505

Surface and Volume Properties
Accessible surface: 577.872	Positive charged surface: 363.948	Negative charged surface: 213.924	Volume: 301
Hydrophobic surface: 400.351	Hydrophilic surface: 177.521

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.