MMsINC Database Search


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MMsINC code: MMs02370608

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1cc(ccc1)C)CCc1ccccc1

InChI:

InChI=1/C16H16O2/c1-13-6-5-9-15(12-13)16(17)18-11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8403 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.0699	SlogP: 3.39449	Reactive groups: 0

Topological Properties
Globularity: 0.0442257	Sterimol/B1: 2.39856	Sterimol/B2: 3.61752	Sterimol/B3: 3.61812
Sterimol/B4: 5.78311	Sterimol/L: 17.0597

Surface and Volume Properties
Accessible surface: 507.06	Positive charged surface: 298.479	Negative charged surface: 208.582	Volume: 252
Hydrophobic surface: 470.13	Hydrophilic surface: 36.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.