MMsINC Database Search


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MMsINC code: MMs03089805

Type: Neutral
Formula: C₁₂H₂₂O₁₁

SMILES:

O1C(O)(CO)C(O)C(O)C1COCC1(OC(CO)C(O)C1O)O

InChI:

InChI=1/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,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)=146.216 kcal/mol

Physical Properties
Molecular Weight: 342.297 g/mol	logS: 1.19226	SlogP: -5.394	Reactive groups: 0

Topological Properties
Globularity: 0.125285	Sterimol/B1: 2.98214	Sterimol/B2: 3.18578	Sterimol/B3: 5.23579
Sterimol/B4: 5.57837	Sterimol/L: 15.4857

Surface and Volume Properties
Accessible surface: 581.961	Positive charged surface: 439.763	Negative charged surface: 142.198	Volume: 284.25
Hydrophobic surface: 219.191	Hydrophilic surface: 362.77

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

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

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Ions/Tautomers related molecules: no related molecules available.