MMsINC Database Search


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MMsINC code: MMs00462194

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1CO

InChI:

InChI=1/C12H22O10/c13-1-4-7(15)9(17)6(21-4)3-20-12-11(19)10(18)8(16)5(2-14)22-12/h4-19H,1-3H2/t4-,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)=125.267 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.22091	SlogP: -4.7156	Reactive groups: 0

Topological Properties
Globularity: 0.198473	Sterimol/B1: 2.87808	Sterimol/B2: 3.03848	Sterimol/B3: 5.34831
Sterimol/B4: 6.62707	Sterimol/L: 12.5159

Surface and Volume Properties
Accessible surface: 539.473	Positive charged surface: 421.684	Negative charged surface: 117.789	Volume: 274
Hydrophobic surface: 217.089	Hydrophilic surface: 322.384

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.