MMsINC Database Search


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

MMsINC code: MMs03090442

Type: Neutral
Formula: C₁₂H₂₂O₁₀

SMILES:

O1C(C)C(O)C(O)C(O)C1OCC1OC(O)C(O)C(O)C1O

InChI:

InChI=1/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,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)=108.529 kcal/mol

Physical Properties
Molecular Weight: 326.298 g/mol	logS: 1.01297	SlogP: -4.3696	Reactive groups: 0

Topological Properties
Globularity: 0.116328	Sterimol/B1: 2.21349	Sterimol/B2: 3.60537	Sterimol/B3: 4.19886
Sterimol/B4: 7.2313	Sterimol/L: 13.5163

Surface and Volume Properties
Accessible surface: 536.431	Positive charged surface: 394.444	Negative charged surface: 141.987	Volume: 272.375
Hydrophobic surface: 199.233	Hydrophilic surface: 337.198

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

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.