MMsINC Database Search


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MMsINC code: MMs03205537

Type: Neutral
Formula: C₁₆H₁₃FO

SMILES:

F\C(=C\c1ccccc1)\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13FO/c1-12-7-9-14(10-8-12)16(18)15(17)11-13-5-3-2-4-6-13/h2-11H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.984 kcal/mol

Physical Properties
Molecular Weight: 240.277 g/mol	logS: -4.82667	SlogP: 4.29722	Reactive groups: 1

Topological Properties
Globularity: 0.00345968	Sterimol/B1: 2.16749	Sterimol/B2: 2.50653	Sterimol/B3: 3.26214
Sterimol/B4: 5.45924	Sterimol/L: 15.8618

Surface and Volume Properties
Accessible surface: 474.639	Positive charged surface: 246.341	Negative charged surface: 228.298	Volume: 239.625
Hydrophobic surface: 438.911	Hydrophilic surface: 35.728

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.