MMsINC Database Search


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MMsINC code: MMs02265318

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

Oc1cc(ccc1CCC)C(=O)c1ccccc1

InChI:

InChI=1/C16H16O2/c1-2-6-12-9-10-14(11-15(12)17)16(18)13-7-4-3-5-8-13/h3-5,7-11,17H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8178 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.28665	SlogP: 3.57567	Reactive groups: 0

Topological Properties
Globularity: 0.0503476	Sterimol/B1: 2.51434	Sterimol/B2: 3.39436	Sterimol/B3: 4.33864
Sterimol/B4: 5.45054	Sterimol/L: 15.3836

Surface and Volume Properties
Accessible surface: 484.33	Positive charged surface: 288.326	Negative charged surface: 196.004	Volume: 248.5
Hydrophobic surface: 387.016	Hydrophilic surface: 97.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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.