MMsINC Database Search


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

MMsINC code: MMs03213514

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1CC(O)C(O)C1C(O)CO

InChI:

InChI=1/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4431 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.92814	SlogP: -2.5398	Reactive groups: 0

Topological Properties
Globularity: 0.1704	Sterimol/B1: 2.17766	Sterimol/B2: 2.90956	Sterimol/B3: 3.39448
Sterimol/B4: 5.268	Sterimol/L: 10.6715

Surface and Volume Properties
Accessible surface: 333.367	Positive charged surface: 275.159	Negative charged surface: 58.2083	Volume: 144.25
Hydrophobic surface: 162.136	Hydrophilic surface: 171.231

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.