MMsINC Database Search


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MMsINC code: MMs03176516

Type: Neutral
Formula: C₁₂H₂₂O₆

SMILES:

O1C(C(OC1(C)C)C(O)CO)C1OC(OC1)(C)C

InChI:

InChI=1/C12H22O6/c1-11(2)15-6-8(16-11)10-9(7(14)5-13)17-12(3,4)18-10/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1183 kcal/mol

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

Topological Properties
Globularity: 0.155226	Sterimol/B1: 2.38825	Sterimol/B2: 3.41861	Sterimol/B3: 4.6552
Sterimol/B4: 7.43302	Sterimol/L: 12.7178

Surface and Volume Properties
Accessible surface: 484.728	Positive charged surface: 350.006	Negative charged surface: 134.722	Volume: 252.125
Hydrophobic surface: 305.023	Hydrophilic surface: 179.705

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.