MMsINC Database Search


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MMsINC code: MMs02456271

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)=57.1924 kcal/mol

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

Topological Properties
Globularity: 0.0833377	Sterimol/B1: 2.71901	Sterimol/B2: 3.53681	Sterimol/B3: 4.27189
Sterimol/B4: 5.04976	Sterimol/L: 12.922

Surface and Volume Properties
Accessible surface: 416.29	Positive charged surface: 324.235	Negative charged surface: 92.055	Volume: 187.5
Hydrophobic surface: 206.95	Hydrophilic surface: 209.34

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.