MMsINC Database Search


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MMsINC code: MMs00003810

Type: Neutral
Formula: C₈H₇BrO

SMILES:

Brc1ccc(cc1)C(=O)C

InChI:

InChI=1/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9366 kcal/mol

Physical Properties
Molecular Weight: 199.047 g/mol	logS: -2.78754	SlogP: 2.6517	Reactive groups: 0

Topological Properties
Globularity: 0.0187379	Sterimol/B1: 2.37485	Sterimol/B2: 2.37525	Sterimol/B3: 3.52307
Sterimol/B4: 4.21416	Sterimol/L: 11.627

Surface and Volume Properties
Accessible surface: 341.628	Positive charged surface: 133.715	Negative charged surface: 207.913	Volume: 156.5
Hydrophobic surface: 301.443	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.