MMsINC Database Search


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MMsINC code: MMs02862268

Type: Neutral
Formula: C₈H₁₆O₃

SMILES:

O1C(OCC1CO)(CCC)C

InChI:

InChI=1/C8H16O3/c1-3-4-8(2)10-6-7(5-9)11-8/h7,9H,3-6H2,1-2H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1463 kcal/mol

Physical Properties
Molecular Weight: 160.213 g/mol	logS: -1.24949	SlogP: 0.9104	Reactive groups: 0

Topological Properties
Globularity: 0.13682	Sterimol/B1: 2.43845	Sterimol/B2: 3.22893	Sterimol/B3: 3.90087
Sterimol/B4: 4.50806	Sterimol/L: 12.1963

Surface and Volume Properties
Accessible surface: 373.016	Positive charged surface: 288.373	Negative charged surface: 84.6429	Volume: 166.25
Hydrophobic surface: 262.859	Hydrophilic surface: 110.157

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.