MMsINC Database Search


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

MMsINC code: MMs02453497

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)COC1CO

InChI:

InChI=1/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4-,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)=134.972 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.22091	SlogP: -4.7156	Reactive groups: 0

Topological Properties
Globularity: 0.216003	Sterimol/B1: 3.61204	Sterimol/B2: 4.24412	Sterimol/B3: 4.38054
Sterimol/B4: 5.5227	Sterimol/L: 12.2218

Surface and Volume Properties
Accessible surface: 514.903	Positive charged surface: 426.446	Negative charged surface: 88.4568	Volume: 272.5
Hydrophobic surface: 229.805	Hydrophilic surface: 285.098

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 9

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.