MMsINC Database Search


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MMsINC code: MMs01622519

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H16BrNO/c1-11-3-5-14(6-4-11)16(19)18-12(2)13-7-9-15(17)10-8-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4444 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -5.19043	SlogP: 4.34402	Reactive groups: 0

Topological Properties
Globularity: 0.0557402	Sterimol/B1: 3.1482	Sterimol/B2: 3.79742	Sterimol/B3: 4.01985
Sterimol/B4: 5.44141	Sterimol/L: 16.2348

Surface and Volume Properties
Accessible surface: 539.405	Positive charged surface: 250.383	Negative charged surface: 289.022	Volume: 281.5
Hydrophobic surface: 486.419	Hydrophilic surface: 52.986

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