MMsINC Database Search


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MMsINC code: MMs00025363

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(OC2OC(CO)C(O)C(O)C2O)(CO)C(O)C(O)C1CO

InChI:

InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.445 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.36749	SlogP: -5.3956	Reactive groups: 0

Topological Properties
Globularity: 0.297679	Sterimol/B1: 2.39857	Sterimol/B2: 4.14399	Sterimol/B3: 4.73467
Sterimol/B4: 7.46532	Sterimol/L: 11.6248

Surface and Volume Properties
Accessible surface: 500.682	Positive charged surface: 407.436	Negative charged surface: 93.2468	Volume: 281.75
Hydrophobic surface: 192.808	Hydrophilic surface: 307.874

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00025364
ALFAAESAR-ZINC05224791