MMsINC Database Search


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MMsINC code: MMs03201831

Type: Neutral
Formula: C₆H₁₄O₅

SMILES:

OC(C(O)CCO)C(O)CO

InChI:

InChI=1/C6H14O5/c7-2-1-4(9)6(11)5(10)3-8/h4-11H,1-3H2/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6811 kcal/mol

Physical Properties
Molecular Weight: 166.173 g/mol	logS: 1.22039	SlogP: -2.5562	Reactive groups: 0

Topological Properties
Globularity: 0.101145	Sterimol/B1: 2.33424	Sterimol/B2: 3.16966	Sterimol/B3: 3.65882
Sterimol/B4: 3.93872	Sterimol/L: 12.8375

Surface and Volume Properties
Accessible surface: 356.279	Positive charged surface: 266.751	Negative charged surface: 89.5285	Volume: 153.75
Hydrophobic surface: 147.382	Hydrophilic surface: 208.897

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.