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MMsINC code: MMs01531052

Type: Neutral
Formula: C₁₆H₁₃BrO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H13BrO2/c1-19-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9942 kcal/mol

Physical Properties
Molecular Weight: 317.182 g/mol	logS: -5.10428	SlogP: 4.3538	Reactive groups: 1

Topological Properties
Globularity: 0.0030138	Sterimol/B1: 2.37485	Sterimol/B2: 2.37525	Sterimol/B3: 2.90299
Sterimol/B4: 6.43565	Sterimol/L: 17.261

Surface and Volume Properties
Accessible surface: 530.646	Positive charged surface: 246.094	Negative charged surface: 284.553	Volume: 273.875
Hydrophobic surface: 484.257	Hydrophilic surface: 46.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.