MMsINC Database Search


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MMsINC code: MMs02172943

Type: Neutral
Formula: C₂₂H₁₅FO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C(\C(=O)c1ccccc1)/c1ccccc1

InChI:

InChI=1/C22H15FO2/c23-19-13-11-17(12-14-19)21(24)15-20(16-7-3-1-4-8-16)22(25)18-9-5-2-6-10-18/h1-15H/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.838 kcal/mol

Physical Properties
Molecular Weight: 330.358 g/mol	logS: -6.36733	SlogP: 4.9749	Reactive groups: 1

Topological Properties
Globularity: 0.132432	Sterimol/B1: 2.27559	Sterimol/B2: 4.11069	Sterimol/B3: 4.225
Sterimol/B4: 9.66814	Sterimol/L: 14.1407

Surface and Volume Properties
Accessible surface: 581.767	Positive charged surface: 282.121	Negative charged surface: 299.646	Volume: 319.375
Hydrophobic surface: 540.221	Hydrophilic surface: 41.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.