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MMsINC code: MMs02875117

Type: Neutral
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1cc(ccc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C15H11BrO3/c16-12-6-3-5-10(8-12)13-7-2-1-4-11(13)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)=73.0842 kcal/mol

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

Topological Properties
Globularity: 0.225559	Sterimol/B1: 3.86114	Sterimol/B2: 4.44411	Sterimol/B3: 4.76976
Sterimol/B4: 5.7653	Sterimol/L: 11.8997

Surface and Volume Properties
Accessible surface: 486.741	Positive charged surface: 213.849	Negative charged surface: 271.501	Volume: 258
Hydrophobic surface: 365.324	Hydrophilic surface: 121.417

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

MMs02875118
PUBCHEM-ZINC02135906