MMsINC Database Search


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MMsINC code: MMs00008145

Type: Neutral
Formula: C₅H₁₂O₅

SMILES:

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

InChI:

InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9079 kcal/mol

Physical Properties
Molecular Weight: 152.146 g/mol	logS: 1.42216	SlogP: -2.9463	Reactive groups: 0

Topological Properties
Globularity: 0.131821	Sterimol/B1: 2.46205	Sterimol/B2: 3.32826	Sterimol/B3: 3.48355
Sterimol/B4: 3.82232	Sterimol/L: 11.5791

Surface and Volume Properties
Accessible surface: 328.036	Positive charged surface: 239.195	Negative charged surface: 88.841	Volume: 136.5
Hydrophobic surface: 114.223	Hydrophilic surface: 213.813

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.