MMsINC Database Search


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MMsINC code: MMs00585046

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(ccc1OC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H16BrNO2/c1-11(12-6-4-3-5-7-12)18-16(19)13-8-9-15(20-2)14(17)10-13/h3-11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0154 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.76689	SlogP: 4.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0499839	Sterimol/B1: 2.22547	Sterimol/B2: 2.30268	Sterimol/B3: 4.76492
Sterimol/B4: 7.34709	Sterimol/L: 16.3634

Surface and Volume Properties
Accessible surface: 551.588	Positive charged surface: 291.236	Negative charged surface: 260.352	Volume: 288
Hydrophobic surface: 493.979	Hydrophilic surface: 57.609

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.