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MMsINC code: MMs00001151

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1cc(CC(O)=O)c(OCc2ccccc2)cc1

InChI:

InChI=1/C15H13BrO3/c16-13-6-7-14(12(8-13)9-15(17)18)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8546 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.32442	SlogP: 3.92157	Reactive groups: 0

Topological Properties
Globularity: 0.10769	Sterimol/B1: 3.4853	Sterimol/B2: 3.72641	Sterimol/B3: 4.8901
Sterimol/B4: 5.48606	Sterimol/L: 15.4016

Surface and Volume Properties
Accessible surface: 523.45	Positive charged surface: 252.793	Negative charged surface: 270.657	Volume: 266.75
Hydrophobic surface: 429.836	Hydrophilic surface: 93.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00001152
ACDBLOCKS-ZINC02582716