MMsINC Database Search


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MMsINC code: MMs00016721

Type: Neutral
Formula: C₁₂H₂₄O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)CO)C(O)CO

InChI:

InChI=1/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,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)=134.955 kcal/mol

Physical Properties
Molecular Weight: 344.313 g/mol	logS: 1.91747	SlogP: -5.7612	Reactive groups: 0

Topological Properties
Globularity: 0.299059	Sterimol/B1: 2.86839	Sterimol/B2: 3.09659	Sterimol/B3: 5.39117
Sterimol/B4: 8.65607	Sterimol/L: 11.7605

Surface and Volume Properties
Accessible surface: 542.832	Positive charged surface: 418.134	Negative charged surface: 124.698	Volume: 289.625
Hydrophobic surface: 185.948	Hydrophilic surface: 356.884

Pharmacophoric Properties
Hydrogen bond donors: 9	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 9

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.