MMsINC Database Search


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MMsINC code: MMs03854820

Type: Neutral
Formula: C₁₃H₂₂O₁₀

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC(OC(=O)C)COC(=O)C

InChI:

InChI=1/C13H22O10/c1-6(15)20-4-8(22-7(2)16)5-21-13-12(19)11(18)10(17)9(3-14)23-13/h8-14,17-19H,3-5H2,1-2H3/t8-,9-,10+,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6734 kcal/mol

Physical Properties
Molecular Weight: 338.309 g/mol	logS: 0.07371	SlogP: -2.7023	Reactive groups: 0

Topological Properties
Globularity: 0.095225	Sterimol/B1: 2.75347	Sterimol/B2: 4.51277	Sterimol/B3: 4.82204
Sterimol/B4: 7.03414	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 584.146	Positive charged surface: 424.769	Negative charged surface: 159.377	Volume: 295.375
Hydrophobic surface: 339.415	Hydrophilic surface: 244.731

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.