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MMsINC code: MMs01632434

Type: Neutral
Formula: C₁₆H₁₅BrFNO₃

SMILES:

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

InChI:

InChI=1/C16H15BrFNO3/c1-21-13-5-2-11(3-6-13)9-19-16(20)10-22-15-7-4-12(18)8-14(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)=69.6837 kcal/mol

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

Topological Properties
Globularity: 0.038169	Sterimol/B1: 2.94766	Sterimol/B2: 3.02817	Sterimol/B3: 4.47739
Sterimol/B4: 6.28786	Sterimol/L: 18.7547

Surface and Volume Properties
Accessible surface: 593.781	Positive charged surface: 323.273	Negative charged surface: 270.508	Volume: 300.25
Hydrophobic surface: 526.843	Hydrophilic surface: 66.938

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.