MMsINC Database Search


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

MMsINC code: MMs03089513

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(O)(CO)C(O)C(O)C1COC1OC(CO)C(O)C(O)C1O

InChI:

InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.772 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.36749	SlogP: -5.3956	Reactive groups: 0

Topological Properties
Globularity: 0.236151	Sterimol/B1: 2.43775	Sterimol/B2: 2.89721	Sterimol/B3: 6.31335
Sterimol/B4: 6.78432	Sterimol/L: 12.8437

Surface and Volume Properties
Accessible surface: 554.594	Positive charged surface: 427.549	Negative charged surface: 127.044	Volume: 279.25
Hydrophobic surface: 204.105	Hydrophilic surface: 350.489

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.