MMsINC Database Search


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MMsINC code: MMs02456269

Type: Neutral
Formula: C₈H₁₆O₆

SMILES:

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

InChI:

InChI=1/C8H16O6/c1-2-13-3-4-5(9)6(10)7(11)8(12)14-4/h4-12H,2-3H2,1H3/t4-,5+,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.586 kcal/mol

Physical Properties
Molecular Weight: 208.21 g/mol	logS: 0.57756	SlogP: -2.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0971507	Sterimol/B1: 3.0359	Sterimol/B2: 3.40531	Sterimol/B3: 4.18792
Sterimol/B4: 4.2848	Sterimol/L: 12.8983

Surface and Volume Properties
Accessible surface: 413.116	Positive charged surface: 330.044	Negative charged surface: 83.0726	Volume: 186.125
Hydrophobic surface: 213.708	Hydrophilic surface: 199.408

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.