MMsINC Database Search


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MMsINC code: MMs03131763

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(OC(O)C1O)CO

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/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)=155.268 kcal/mol

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

Topological Properties
Globularity: 0.138923	Sterimol/B1: 3.71199	Sterimol/B2: 4.0235	Sterimol/B3: 4.36553
Sterimol/B4: 5.99138	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 514.04	Positive charged surface: 422.806	Negative charged surface: 91.2338	Volume: 280.75
Hydrophobic surface: 218.484	Hydrophilic surface: 295.556

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.