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MMsINC code: MMs00771727

Type: Neutral
Formula: C₁₇H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)\C=C\Nc1cc(ccc1C)C

InChI:

InChI=1/C17H16BrNO/c1-12-3-4-13(2)16(11-12)19-10-9-17(20)14-5-7-15(18)8-6-14/h3-11,19H,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6325 kcal/mol

Physical Properties
Molecular Weight: 330.225 g/mol	logS: -5.27794	SlogP: 4.87444	Reactive groups: 1

Topological Properties
Globularity: 0.00508157	Sterimol/B1: 2.07752	Sterimol/B2: 2.51239	Sterimol/B3: 2.51633
Sterimol/B4: 7.64306	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 560.302	Positive charged surface: 249.36	Negative charged surface: 310.941	Volume: 297
Hydrophobic surface: 517.853	Hydrophilic surface: 42.449

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

MMs00771728
CHEMBRIDGE-ZINC04561365