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MMsINC code: MMs02991438

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(=O)\C=C\NCc1ccccc1

InChI:

InChI=1/C16H14BrNO/c17-15-8-6-14(7-9-15)16(19)10-11-18-12-13-4-2-1-3-5-13/h1-11,18H,12H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8218 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.58759	SlogP: 4.2017	Reactive groups: 1

Topological Properties
Globularity: 0.0414998	Sterimol/B1: 3.14329	Sterimol/B2: 3.61713	Sterimol/B3: 3.61899
Sterimol/B4: 5.32044	Sterimol/L: 17.8818

Surface and Volume Properties
Accessible surface: 547.101	Positive charged surface: 245.152	Negative charged surface: 301.949	Volume: 275
Hydrophobic surface: 493.022	Hydrophilic surface: 54.079

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

MMs02991439
PUBCHEM-ZINC03084179