MMsINC Database Search


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MMsINC code: MMs03031216

Type: Neutral
Formula: C₁₆H₃₄O₂

SMILES:

OCC(CCCCCCCCC(CO)(C)C)(C)C

InChI:

InChI=1/C16H34O2/c1-15(2,13-17)11-9-7-5-6-8-10-12-16(3,4)14-18/h17-18H,5-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3557 kcal/mol

Physical Properties
Molecular Weight: 258.446 g/mol	logS: -3.89094	SlogP: 4.1442	Reactive groups: 0

Topological Properties
Globularity: 0.0392097	Sterimol/B1: 2.17779	Sterimol/B2: 2.37489	Sterimol/B3: 3.9988
Sterimol/B4: 4.87435	Sterimol/L: 20.2876

Surface and Volume Properties
Accessible surface: 587.988	Positive charged surface: 469.639	Negative charged surface: 118.349	Volume: 304.875
Hydrophobic surface: 431.039	Hydrophilic surface: 156.949

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.