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MMsINC code: MMs00868967

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(C(O)=O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C16H16O3/c1-2-19-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.492 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.59203	SlogP: 3.3628	Reactive groups: 0

Topological Properties
Globularity: 0.4061	Sterimol/B1: 1.97928	Sterimol/B2: 4.26704	Sterimol/B3: 5.2766
Sterimol/B4: 8.60361	Sterimol/L: 11.9684

Surface and Volume Properties
Accessible surface: 472.064	Positive charged surface: 273.264	Negative charged surface: 198.799	Volume: 253.5
Hydrophobic surface: 367.889	Hydrophilic surface: 104.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00868968
CHEMDIV-ZINC01853146