MMsINC Database Search


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MMsINC code: MMs02861647

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(C)(C)C)C(=O)C(CCCC)c1ccccc1

InChI:

InChI=1/C16H24O2/c1-5-6-12-14(13-10-8-7-9-11-13)15(17)18-16(2,3)4/h7-11,14H,5-6,12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7291 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.55714	SlogP: 4.3021	Reactive groups: 0

Topological Properties
Globularity: 0.137722	Sterimol/B1: 2.33017	Sterimol/B2: 3.76167	Sterimol/B3: 3.86667
Sterimol/B4: 8.82116	Sterimol/L: 13.1934

Surface and Volume Properties
Accessible surface: 527.897	Positive charged surface: 360.528	Negative charged surface: 167.369	Volume: 276.5
Hydrophobic surface: 441.114	Hydrophilic surface: 86.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.