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MMsINC code: MMs00057477

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1ccccc1\C=C\C(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C16H13BrO3/c1-20-12-7-8-13(16(19)10-12)15(18)9-6-11-4-2-3-5-14(11)17/h2-10,19H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.752 kcal/mol

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

Topological Properties
Globularity: 0.00426007	Sterimol/B1: 2.35949	Sterimol/B2: 2.38875	Sterimol/B3: 2.60335
Sterimol/B4: 6.95124	Sterimol/L: 16.2888

Surface and Volume Properties
Accessible surface: 537.593	Positive charged surface: 269.336	Negative charged surface: 268.257	Volume: 277.375
Hydrophobic surface: 454.578	Hydrophilic surface: 83.015

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.