MMsINC Database Search


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MMsINC code: MMs02182654

Type: Neutral
Formula: C₁₂H₂₂O₆

SMILES:

O1C(OCC1C(O)C(O)C1OC(OC1)(C)C)(C)C

InChI:

InChI=1/C12H22O6/c1-11(2)15-5-7(17-11)9(13)10(14)8-6-16-12(3,4)18-8/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)=75.1195 kcal/mol

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

Topological Properties
Globularity: 0.137491	Sterimol/B1: 2.47201	Sterimol/B2: 4.22621	Sterimol/B3: 4.23384
Sterimol/B4: 5.0722	Sterimol/L: 14.073

Surface and Volume Properties
Accessible surface: 489.097	Positive charged surface: 360.12	Negative charged surface: 128.978	Volume: 248.75
Hydrophobic surface: 325.777	Hydrophilic surface: 163.32

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.