MMsINC Database Search


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MMsINC code: MMs02390145

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1C(CO)C(O)CC1OC

InChI:

InChI=1/C6H12O4/c1-9-6-2-4(8)5(3-7)10-6/h4-8H,2-3H2,1H3/t4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5022 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.29792	SlogP: -0.899	Reactive groups: 0

Topological Properties
Globularity: 0.116207	Sterimol/B1: 2.78193	Sterimol/B2: 3.02409	Sterimol/B3: 3.47289
Sterimol/B4: 5.12182	Sterimol/L: 10.186

Surface and Volume Properties
Accessible surface: 340.331	Positive charged surface: 279.986	Negative charged surface: 60.3451	Volume: 138.375
Hydrophobic surface: 221.9	Hydrophilic surface: 118.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.