MMsINC Database Search


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MMsINC code: MMs02357664

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1CCOC1(C(O)CO)C

InChI:

InChI=1/C6H12O4/c1-6(5(8)4-7)9-2-3-10-6/h5,7-8H,2-4H2,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4643 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: -0.00275	SlogP: -0.8974	Reactive groups: 0

Topological Properties
Globularity: 0.233639	Sterimol/B1: 2.14008	Sterimol/B2: 2.69152	Sterimol/B3: 3.33422
Sterimol/B4: 5.6893	Sterimol/L: 9.27874

Surface and Volume Properties
Accessible surface: 322.664	Positive charged surface: 249.59	Negative charged surface: 73.0737	Volume: 137.625
Hydrophobic surface: 194.281	Hydrophilic surface: 128.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.