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ALFAAESAR-ZINC02574308

MMsINC code: MMs00024014

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

Brc1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6201 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.38806	SlogP: 2.46627	Reactive groups: 0

Topological Properties
Globularity: 0.075255	Sterimol/B1: 2.43091	Sterimol/B2: 2.66088	Sterimol/B3: 3.04176
Sterimol/B4: 6.17558	Sterimol/L: 12.1486

Surface and Volume Properties
Accessible surface: 388.683	Positive charged surface: 175.391	Negative charged surface: 213.292	Volume: 179.625
Hydrophobic surface: 288.63	Hydrophilic surface: 100.053

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

MMs00024015
ALFAAESAR-ZINC02574308