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MMsINC code: MMs00016475

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(O)(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1CO

InChI:

InChI=1/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,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)=136.765 kcal/mol

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

Topological Properties
Globularity: 0.185339	Sterimol/B1: 3.09563	Sterimol/B2: 3.87464	Sterimol/B3: 4.94465
Sterimol/B4: 6.96437	Sterimol/L: 14.018

Surface and Volume Properties
Accessible surface: 552.15	Positive charged surface: 416.681	Negative charged surface: 135.47	Volume: 281.5
Hydrophobic surface: 189.243	Hydrophilic surface: 362.907

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

MMs00016476
ACROSORGANICS-ZINC03977952