MMsINC Database Search


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MMsINC code: MMs01522699

Type: Neutral
Formula: C₁₆H₁₅BrFNO₃

SMILES:

Brc1cc(F)ccc1OCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C16H15BrFNO3/c1-21-14-5-3-2-4-11(14)9-19-16(20)10-22-15-7-6-12(18)8-13(15)17/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0845 kcal/mol

Physical Properties
Molecular Weight: 368.202 g/mol	logS: -4.81148	SlogP: 3.5584	Reactive groups: 0

Topological Properties
Globularity: 0.0779982	Sterimol/B1: 2.20048	Sterimol/B2: 3.95794	Sterimol/B3: 4.88723
Sterimol/B4: 7.05742	Sterimol/L: 16.9755

Surface and Volume Properties
Accessible surface: 589.873	Positive charged surface: 324.03	Negative charged surface: 265.843	Volume: 299.875
Hydrophobic surface: 532.386	Hydrophilic surface: 57.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.