MMsINC Database Search


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MMsINC code: MMs02271865

Type: Neutral
Formula: C₁₆H₁₃FO

SMILES:

Fc1cc(ccc1)\C=C(/C(=O)C)\c1ccccc1

InChI:

InChI=1/C16H13FO/c1-12(18)16(14-7-3-2-4-8-14)11-13-6-5-9-15(17)10-13/h2-11H,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7285 kcal/mol

Physical Properties
Molecular Weight: 240.277 g/mol	logS: -4.27544	SlogP: 3.9553	Reactive groups: 1

Topological Properties
Globularity: 0.152375	Sterimol/B1: 3.25329	Sterimol/B2: 3.64014	Sterimol/B3: 3.82919
Sterimol/B4: 6.8589	Sterimol/L: 12.0003

Surface and Volume Properties
Accessible surface: 441.982	Positive charged surface: 235.706	Negative charged surface: 206.276	Volume: 235.625
Hydrophobic surface: 402.462	Hydrophilic surface: 39.52

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.