MMsINC Database Search


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MMsINC code: MMs00017443

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1C(CO)C(O)C(O)C1CO

InChI:

InChI=1/C6H12O5/c7-1-3-5(9)6(10)4(2-8)11-3/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)=65.6588 kcal/mol

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

Topological Properties
Globularity: 0.177492	Sterimol/B1: 2.7372	Sterimol/B2: 3.091	Sterimol/B3: 3.4242
Sterimol/B4: 4.96777	Sterimol/L: 9.36904

Surface and Volume Properties
Accessible surface: 343.452	Positive charged surface: 254.781	Negative charged surface: 88.6705	Volume: 145.25
Hydrophobic surface: 130.482	Hydrophilic surface: 212.97

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

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Ions/Tautomers related molecules: no related molecules available.