MMsINC Database Search


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

MMsINC code: MMs03482271

Type: Ionized
Formula: C₆H₁₁O₅-

SMILES:

O1CC(O)C([O-])C1(OC)CO

InChI:

InChI=1/C6H11O5/c1-10-6(3-7)5(9)4(8)2-11-6/h4-5,7-8H,2-3H2,1H3/q-1/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6212 kcal/mol

Physical Properties
Molecular Weight: 163.149 g/mol	logS: 0.45548	SlogP: -1.4884	Reactive groups: 0

Topological Properties
Globularity: 0.362292	Sterimol/B1: 2.33415	Sterimol/B2: 3.66554	Sterimol/B3: 4.07336
Sterimol/B4: 5.35654	Sterimol/L: 9.34542

Surface and Volume Properties
Accessible surface: 316.657	Positive charged surface: 227.926	Negative charged surface: 88.7312	Volume: 141
Hydrophobic surface: 201.314	Hydrophilic surface: 115.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs03482270
PUBCHEM-ZINC05998245