MMsINC Database Search


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MMsINC code: MMs00376418

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1cc(ccc1OCC)C(O)=O

InChI:

InChI=1/C9H9BrO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2183 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.82226	SlogP: 2.546	Reactive groups: 0

Topological Properties
Globularity: 0.0156492	Sterimol/B1: 2.37589	Sterimol/B2: 2.37646	Sterimol/B3: 3.83539
Sterimol/B4: 5.29751	Sterimol/L: 13.1407

Surface and Volume Properties
Accessible surface: 401.999	Positive charged surface: 203.291	Negative charged surface: 198.707	Volume: 187.5
Hydrophobic surface: 282.152	Hydrophilic surface: 119.847

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

MMs00376419
ASINEX-ZINC04837916