MMsINC Database Search


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MMsINC code: MMs02238719

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1CC(O)C(O)CC1OC

InChI:

InChI=1/C6H12O4/c1-9-6-2-4(7)5(8)3-10-6/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)=30.2361 kcal/mol

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

Topological Properties
Globularity: 0.218529	Sterimol/B1: 3.12292	Sterimol/B2: 3.29604	Sterimol/B3: 3.62954
Sterimol/B4: 3.89984	Sterimol/L: 9.95948

Surface and Volume Properties
Accessible surface: 326.91	Positive charged surface: 274.799	Negative charged surface: 52.1115	Volume: 137.5
Hydrophobic surface: 222.909	Hydrophilic surface: 104.001

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.