MMsINC Database Search


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MMsINC code: MMs03854365

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)=122.82 kcal/mol

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

Topological Properties
Globularity: 0.222666	Sterimol/B1: 3.20956	Sterimol/B2: 4.35903	Sterimol/B3: 4.98905
Sterimol/B4: 5.00974	Sterimol/L: 13.0069

Surface and Volume Properties
Accessible surface: 528.064	Positive charged surface: 422.442	Negative charged surface: 105.622	Volume: 269.75
Hydrophobic surface: 211.31	Hydrophilic surface: 316.754

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.