MMsINC Database Search


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MMsINC code: MMs01230845

Type: Neutral
Formula: C₁₅H₁₃BrFNO₂

SMILES:

Brc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C15H13BrFNO2/c16-12-3-7-14(8-4-12)20-10-15(19)18-9-11-1-5-13(17)6-2-11/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5253 kcal/mol

Physical Properties
Molecular Weight: 338.176 g/mol	logS: -4.7611	SlogP: 3.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0435054	Sterimol/B1: 2.42149	Sterimol/B2: 3.92562	Sterimol/B3: 4.31402
Sterimol/B4: 4.81814	Sterimol/L: 18.3972

Surface and Volume Properties
Accessible surface: 549.422	Positive charged surface: 258.686	Negative charged surface: 290.737	Volume: 274.875
Hydrophobic surface: 485.17	Hydrophilic surface: 64.252

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.