MMsINC Database Search


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MMsINC code: MMs03750091

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(C)C(O)C(O)C(O)C1OCC1OC(O)C(O)C(O)C1O

InChI:

InChI=1/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4-,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)=128.344 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.01297	SlogP: -4.3696	Reactive groups: 0

Topological Properties
Globularity: 0.067303	Sterimol/B1: 2.28459	Sterimol/B2: 3.03726	Sterimol/B3: 3.33044
Sterimol/B4: 7.17583	Sterimol/L: 14.3879

Surface and Volume Properties
Accessible surface: 545.663	Positive charged surface: 424.832	Negative charged surface: 120.831	Volume: 269.75
Hydrophobic surface: 231.532	Hydrophilic surface: 314.131

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

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.