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MMsINC code: MMs02542885

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1ccccc1OCc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C15H13BrO4/c1-19-13-7-6-10(15(17)18)8-11(13)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8495 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -4.31333	SlogP: 4.0013	Reactive groups: 0

Topological Properties
Globularity: 0.00827234	Sterimol/B1: 2.37619	Sterimol/B2: 2.37729	Sterimol/B3: 2.49781
Sterimol/B4: 8.99937	Sterimol/L: 14.1135

Surface and Volume Properties
Accessible surface: 524.389	Positive charged surface: 283.566	Negative charged surface: 240.823	Volume: 274.5
Hydrophobic surface: 424.32	Hydrophilic surface: 100.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02542886
OAKWOOD-ZINC00373417