MMsINC Database Search


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MMsINC code: MMs03247039

Type: Neutral
Formula: C₁₄H₃₀O₂

SMILES:

OC(CCCCCCCCC(O)(C)C)(C)C

InChI:

InChI=1/C14H30O2/c1-13(2,15)11-9-7-5-6-8-10-12-14(3,4)16/h15-16H,5-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3796 kcal/mol

Physical Properties
Molecular Weight: 230.392 g/mol	logS: -3.36226	SlogP: 3.649	Reactive groups: 0

Topological Properties
Globularity: 0.0357378	Sterimol/B1: 2.32303	Sterimol/B2: 3.126	Sterimol/B3: 3.47237
Sterimol/B4: 4.0997	Sterimol/L: 18.4769

Surface and Volume Properties
Accessible surface: 545.661	Positive charged surface: 424.803	Negative charged surface: 120.858	Volume: 272
Hydrophobic surface: 396.783	Hydrophilic surface: 148.878

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

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.