MMsINC Database Search


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MMsINC code: MMs03089614

Type: Neutral
Formula: C₈H₁₄O₇

SMILES:

O1C(COC(=O)C)C(O)C(O)C(O)C1O

InChI:

InChI=1/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/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)=50.9258 kcal/mol

Physical Properties
Molecular Weight: 222.193 g/mol	logS: 0.63188	SlogP: -2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0587878	Sterimol/B1: 2.64675	Sterimol/B2: 3.11639	Sterimol/B3: 4.15742
Sterimol/B4: 5.15491	Sterimol/L: 12.9173

Surface and Volume Properties
Accessible surface: 416.844	Positive charged surface: 290.079	Negative charged surface: 126.766	Volume: 187.375
Hydrophobic surface: 190.789	Hydrophilic surface: 226.055

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.