MMsINC Database Search


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MMsINC code: MMs00017139

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)COC1(O)CO

InChI:

InChI=1/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,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)=138.467 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.36749	SlogP: -5.3956	Reactive groups: 0

Topological Properties
Globularity: 0.216125	Sterimol/B1: 2.55561	Sterimol/B2: 3.58363	Sterimol/B3: 5.03497
Sterimol/B4: 6.53714	Sterimol/L: 11.5254

Surface and Volume Properties
Accessible surface: 503.079	Positive charged surface: 400.183	Negative charged surface: 102.897	Volume: 277.875
Hydrophobic surface: 177.899	Hydrophilic surface: 325.18

Pharmacophoric Properties
Hydrogen bond donors: 8	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.