MMsINC Database Search


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MMsINC code: MMs02377900

Type: Neutral
Formula: C₆H₁₂O₃

SMILES:

O1C(CCC1OC)CO

InChI:

InChI=1/C6H12O3/c1-8-6-3-2-5(4-7)9-6/h5-7H,2-4H2,1H3/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.768 kcal/mol

Physical Properties
Molecular Weight: 132.159 g/mol	logS: -0.10639	SlogP: 0.1302	Reactive groups: 0

Topological Properties
Globularity: 0.11383	Sterimol/B1: 2.63102	Sterimol/B2: 2.79503	Sterimol/B3: 3.14527
Sterimol/B4: 5.0183	Sterimol/L: 10.1006

Surface and Volume Properties
Accessible surface: 328.218	Positive charged surface: 275.9	Negative charged surface: 52.3185	Volume: 131.625
Hydrophobic surface: 256.482	Hydrophilic surface: 71.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.