MMsINC Database Search


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MMsINC code: MMs01692896

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)Cc1ccccc1)C

InChI:

InChI=1/C16H16BrNO/c1-12(14-7-9-15(17)10-8-14)18-16(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1742 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.77798	SlogP: 3.96447	Reactive groups: 0

Topological Properties
Globularity: 0.0883861	Sterimol/B1: 1.969	Sterimol/B2: 3.21465	Sterimol/B3: 4.42201
Sterimol/B4: 6.03026	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 544.085	Positive charged surface: 270.482	Negative charged surface: 273.603	Volume: 278.625
Hydrophobic surface: 494.27	Hydrophilic surface: 49.815

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.