MMsINC Database Search


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MMsINC code: MMs00025373

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)O

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.657 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.54272	SlogP: -5.3972	Reactive groups: 0

Topological Properties
Globularity: 0.205356	Sterimol/B1: 3.51777	Sterimol/B2: 3.59278	Sterimol/B3: 4.75363
Sterimol/B4: 6.39121	Sterimol/L: 12.9391

Surface and Volume Properties
Accessible surface: 529.936	Positive charged surface: 421.058	Negative charged surface: 108.879	Volume: 279.875
Hydrophobic surface: 187.993	Hydrophilic surface: 341.943

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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: no related molecules available.