MMsINC Database Search


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

MMsINC code: MMs00025374

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)O

InChI:

InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/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)=123.399 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.54272	SlogP: -5.3972	Reactive groups: 0

Topological Properties
Globularity: 0.213212	Sterimol/B1: 2.89249	Sterimol/B2: 4.19976	Sterimol/B3: 5.99088
Sterimol/B4: 6.00683	Sterimol/L: 12.7559

Surface and Volume Properties
Accessible surface: 535.192	Positive charged surface: 424.829	Negative charged surface: 110.363	Volume: 279
Hydrophobic surface: 193.535	Hydrophilic surface: 341.657

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 10

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.