MMsINC Database Search


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MMsINC code: MMs00664074

Type: Neutral
Formula: C₁₇H₁₇BrFNO₂

SMILES:

Brc1cc(ccc1OCC(=O)NCc1ccc(F)cc1)CC

InChI:

InChI=1/C17H17BrFNO2/c1-2-12-5-8-16(15(18)9-12)22-11-17(21)20-10-13-3-6-14(19)7-4-13/h3-9H,2,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3357 kcal/mol

Physical Properties
Molecular Weight: 366.23 g/mol	logS: -5.75024	SlogP: 4.11217	Reactive groups: 0

Topological Properties
Globularity: 0.0378439	Sterimol/B1: 2.53453	Sterimol/B2: 2.90134	Sterimol/B3: 4.46211
Sterimol/B4: 6.92345	Sterimol/L: 18.8275

Surface and Volume Properties
Accessible surface: 603.02	Positive charged surface: 317.76	Negative charged surface: 285.26	Volume: 310
Hydrophobic surface: 523.006	Hydrophilic surface: 80.014

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.