MMsINC Database Search


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MMsINC code: MMs01485432

Type: Neutral
Formula: C₁₆H₁₅BrFNO₂

SMILES:

Brc1ccc(OCC(=O)NC(C)c2ccc(F)cc2)cc1

InChI:

InChI=1/C16H15BrFNO2/c1-11(12-2-6-14(18)7-3-12)19-16(20)10-21-15-8-4-13(17)5-9-15/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7347 kcal/mol

Physical Properties
Molecular Weight: 352.203 g/mol	logS: -5.08831	SlogP: 3.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0450501	Sterimol/B1: 2.15751	Sterimol/B2: 2.31392	Sterimol/B3: 4.84522
Sterimol/B4: 6.19501	Sterimol/L: 18.2474

Surface and Volume Properties
Accessible surface: 568.839	Positive charged surface: 264.31	Negative charged surface: 304.529	Volume: 291.375
Hydrophobic surface: 500.745	Hydrophilic surface: 68.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.