MMsINC Database Search


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MMsINC code: MMs02416657

Type: Neutral
Formula: C₁₂H₂₂O₆

SMILES:

O1C(C(O)C2OC(OC2)(C)C)C(OC1(C)C)CO

InChI:

InChI=1/C12H22O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.173 kcal/mol

Physical Properties
Molecular Weight: 262.302 g/mol	logS: -1.47446	SlogP: 0.0112	Reactive groups: 0

Topological Properties
Globularity: 0.150923	Sterimol/B1: 2.35746	Sterimol/B2: 4.6558	Sterimol/B3: 4.77812
Sterimol/B4: 4.99309	Sterimol/L: 12.7754

Surface and Volume Properties
Accessible surface: 487.683	Positive charged surface: 354.793	Negative charged surface: 132.891	Volume: 248.375
Hydrophobic surface: 307.162	Hydrophilic surface: 180.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

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Ions/Tautomers related molecules: no related molecules available.