MMsINC Database Search


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MMsINC code: MMs02209297

Type: Neutral
Formula: C₁₆H₁₃FO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8381 kcal/mol

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

Topological Properties
Globularity: 0.00495252	Sterimol/B1: 2.32406	Sterimol/B2: 2.50443	Sterimol/B3: 3.27388
Sterimol/B4: 5.24047	Sterimol/L: 15.8694

Surface and Volume Properties
Accessible surface: 472.12	Positive charged surface: 247.181	Negative charged surface: 224.939	Volume: 238.25
Hydrophobic surface: 437.328	Hydrophilic surface: 34.792

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.