MMsINC Database Search


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MMsINC code: MMs00577719

Type: Neutral
Formula: C₂₁H₁₅BrFNO₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(F)cc1C(=O)Cc1ccccc1

InChI:

InChI=1/C21H15BrFNO2/c22-16-8-4-7-15(12-16)21(26)24-19-10-9-17(23)13-18(19)20(25)11-14-5-2-1-3-6-14/h1-10,12-13H,11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3914 kcal/mol

Physical Properties
Molecular Weight: 412.258 g/mol	logS: -6.87452	SlogP: 5.26587	Reactive groups: 0

Topological Properties
Globularity: 0.0844898	Sterimol/B1: 3.39667	Sterimol/B2: 3.59756	Sterimol/B3: 4.03023
Sterimol/B4: 10.3023	Sterimol/L: 13.9934

Surface and Volume Properties
Accessible surface: 626.075	Positive charged surface: 284.305	Negative charged surface: 341.77	Volume: 344.375
Hydrophobic surface: 580.38	Hydrophilic surface: 45.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.