MMsINC Database Search


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MMsINC code: MMs03854364

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(CO)C(OC2OC(CC(O)C2O)CO)C(O)C(O)C1O

InChI:

InChI=1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,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)=129.232 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.13841	SlogP: -4.368	Reactive groups: 0

Topological Properties
Globularity: 0.267327	Sterimol/B1: 3.36981	Sterimol/B2: 4.44548	Sterimol/B3: 4.75747
Sterimol/B4: 6.02558	Sterimol/L: 11.7538

Surface and Volume Properties
Accessible surface: 492.292	Positive charged surface: 407.045	Negative charged surface: 85.247	Volume: 271.25
Hydrophobic surface: 201.826	Hydrophilic surface: 290.466

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.