MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00015376

Type: Neutral
Formula: C₁₂H₂₀O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2CO)(C)C

InChI:

InChI=1/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4077 kcal/mol

Physical Properties
Molecular Weight: 260.286 g/mol	logS: -1.84921	SlogP: 0.3752	Reactive groups: 0

Topological Properties
Globularity: 0.2033	Sterimol/B1: 2.32364	Sterimol/B2: 2.53762	Sterimol/B3: 4.93279
Sterimol/B4: 8.29454	Sterimol/L: 12.2021

Surface and Volume Properties
Accessible surface: 463.909	Positive charged surface: 327.09	Negative charged surface: 136.819	Volume: 238.75
Hydrophobic surface: 277.918	Hydrophilic surface: 185.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.