MMsINC Database Search


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MMsINC code: MMs02176138

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5783 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.04033	SlogP: 3.5568	Reactive groups: 0

Topological Properties
Globularity: 0.0237082	Sterimol/B1: 2.75995	Sterimol/B2: 3.16321	Sterimol/B3: 3.28117
Sterimol/B4: 5.18793	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 505.995	Positive charged surface: 273.784	Negative charged surface: 232.211	Volume: 249.125
Hydrophobic surface: 449.103	Hydrophilic surface: 56.892

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.