MMsINC Database Search


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MMsINC code: MMs03090040

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

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

InChI:

InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/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)=109.468 kcal/mol

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

Topological Properties
Globularity: 0.181557	Sterimol/B1: 2.52695	Sterimol/B2: 2.64254	Sterimol/B3: 5.28753
Sterimol/B4: 7.32651	Sterimol/L: 14.3011

Surface and Volume Properties
Accessible surface: 546.791	Positive charged surface: 420.162	Negative charged surface: 126.63	Volume: 278.25
Hydrophobic surface: 191.4	Hydrophilic surface: 355.391

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.