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MMsINC code: MMs02875192

Type: Neutral
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1ccccc1-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C15H11BrO3/c16-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4429 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -5.26387	SlogP: 3.31227	Reactive groups: 0

Topological Properties
Globularity: 0.104596	Sterimol/B1: 2.23678	Sterimol/B2: 2.48145	Sterimol/B3: 5.2664
Sterimol/B4: 6.90712	Sterimol/L: 14.3882

Surface and Volume Properties
Accessible surface: 496.385	Positive charged surface: 230.781	Negative charged surface: 261.704	Volume: 256.625
Hydrophobic surface: 363.007	Hydrophilic surface: 133.378

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

MMs02875193
PUBCHEM-ZINC02136029