MMsINC Database Search


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MMsINC code: MMs02413789

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1C(C)C(O)C(O)C1OC

InChI:

InChI=1/C6H12O4/c1-3-4(7)5(8)6(9-2)10-3/h3-8H,1-2H3/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5954 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.17248	SlogP: -0.9006	Reactive groups: 0

Topological Properties
Globularity: 0.16258	Sterimol/B1: 2.52889	Sterimol/B2: 2.90094	Sterimol/B3: 3.05361
Sterimol/B4: 5.39983	Sterimol/L: 9.67186

Surface and Volume Properties
Accessible surface: 333.328	Positive charged surface: 272.228	Negative charged surface: 61.0994	Volume: 138.375
Hydrophobic surface: 209.259	Hydrophilic surface: 124.069

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

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.