MMsINC Database Search


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MMsINC code: MMs01522959

Type: Neutral
Formula: C₁₅H₁₃BrFNO₂

SMILES:

Brc1cc(F)ccc1OCC(=O)NCc1ccccc1

InChI:

InChI=1/C15H13BrFNO2/c16-13-8-12(17)6-7-14(13)20-10-15(19)18-9-11-4-2-1-3-5-11/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)=56.7106 kcal/mol

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

Topological Properties
Globularity: 0.044189	Sterimol/B1: 3.22405	Sterimol/B2: 3.61703	Sterimol/B3: 3.62079
Sterimol/B4: 6.16566	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 548.552	Positive charged surface: 263.959	Negative charged surface: 284.593	Volume: 275.25
Hydrophobic surface: 493.571	Hydrophilic surface: 54.981

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.