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MMsINC code: MMs02599753

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1cc(ccc1OC)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C16H13BrO3/c1-20-16-9-7-11(10-13(16)17)6-8-15(19)12-4-2-3-5-14(12)18/h2-10,18H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4798 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -4.74233	SlogP: 4.0594	Reactive groups: 1

Topological Properties
Globularity: 0.00370147	Sterimol/B1: 2.3556	Sterimol/B2: 2.39275	Sterimol/B3: 4.38777
Sterimol/B4: 5.11571	Sterimol/L: 17.0978

Surface and Volume Properties
Accessible surface: 540.326	Positive charged surface: 273.784	Negative charged surface: 266.543	Volume: 278.375
Hydrophobic surface: 464.368	Hydrophilic surface: 75.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.