MMsINC Database Search


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MMsINC code: MMs02367274

Type: Neutral
Formula: C₁₄H₃₀O₂

SMILES:

OCC(CCCCCCC(CO)(C)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.365 kcal/mol

Physical Properties
Molecular Weight: 230.392 g/mol	logS: -2.8605	SlogP: 3.364	Reactive groups: 0

Topological Properties
Globularity: 0.0593925	Sterimol/B1: 2.1943	Sterimol/B2: 2.37511	Sterimol/B3: 4.02174
Sterimol/B4: 4.87437	Sterimol/L: 17.766

Surface and Volume Properties
Accessible surface: 526.351	Positive charged surface: 415.881	Negative charged surface: 110.47	Volume: 271.125
Hydrophobic surface: 369.581	Hydrophilic surface: 156.77

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.