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MMsINC code: MMs02179272

Type: Neutral
Formula: C₁₆H₂₈O₄

SMILES:

O1C(C)(C)C(CCC1(C(O)C1CCCCC1)C)C(O)=O

InChI:

InChI=1/C16H28O4/c1-15(2)12(14(18)19)9-10-16(3,20-15)13(17)11-7-5-4-6-8-11/h11-13,17H,4-10H2,1-3H3,(H,18,19)/t12-,13+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.013 kcal/mol

Physical Properties
Molecular Weight: 284.396 g/mol	logS: -2.99134	SlogP: 2.9761	Reactive groups: 0

Topological Properties
Globularity: 0.223362	Sterimol/B1: 2.0159	Sterimol/B2: 3.28458	Sterimol/B3: 5.58462
Sterimol/B4: 6.31779	Sterimol/L: 13.1089

Surface and Volume Properties
Accessible surface: 483.796	Positive charged surface: 353.188	Negative charged surface: 130.607	Volume: 289.25
Hydrophobic surface: 352.755	Hydrophilic surface: 131.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02179273
MDPI-ZINC03845883