MMsINC Database Search


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MMsINC code: MMs03769026

Type: Neutral
Formula: C₁₂H₂₂O₉

SMILES:

O1C(C)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1C)O

InChI:

InChI=1/C12H22O9/c1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15/h3-18H,1-2H3/t3-,4-,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)=124.954 kcal/mol

Physical Properties
Molecular Weight: 310.299 g/mol	logS: 0.48322	SlogP: -3.342	Reactive groups: 0

Topological Properties
Globularity: 0.217182	Sterimol/B1: 3.01844	Sterimol/B2: 3.03655	Sterimol/B3: 5.36473
Sterimol/B4: 5.48513	Sterimol/L: 13.4269

Surface and Volume Properties
Accessible surface: 492.909	Positive charged surface: 371.352	Negative charged surface: 121.557	Volume: 265
Hydrophobic surface: 202.889	Hydrophilic surface: 290.02

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.