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MMsINC code: MMs00774595

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1cc(ccc1OCc1cc(ccc1)C(O)=O)CO

InChI:

InChI=1/C15H13BrO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9107 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -4.03397	SlogP: 3.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0620397	Sterimol/B1: 2.43275	Sterimol/B2: 3.94462	Sterimol/B3: 4.84739
Sterimol/B4: 6.31051	Sterimol/L: 16.8995

Surface and Volume Properties
Accessible surface: 539.053	Positive charged surface: 275.513	Negative charged surface: 263.54	Volume: 272.5
Hydrophobic surface: 374.692	Hydrophilic surface: 164.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00774596
CHEMBRIDGE-ZINC04653032