MMsINC Database Search


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MMsINC code: MMs00009097

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1C(C)C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.571 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.7202	SlogP: -2.1938	Reactive groups: 0

Topological Properties
Globularity: 0.209279	Sterimol/B1: 2.87212	Sterimol/B2: 3.12119	Sterimol/B3: 3.73091
Sterimol/B4: 4.4156	Sterimol/L: 9.44524

Surface and Volume Properties
Accessible surface: 329.136	Positive charged surface: 239.862	Negative charged surface: 89.2743	Volume: 142.625
Hydrophobic surface: 126.384	Hydrophilic surface: 202.752

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

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.