MMsINC Database Search


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MMsINC code: MMs02129497

Type: Neutral
Formula: C₈H₈BrNO₂

SMILES:

Brc1ccc(OC)cc1C(=O)N

InChI:

InChI=1/C8H8BrNO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0475 kcal/mol

Physical Properties
Molecular Weight: 230.061 g/mol	logS: -2.77777	SlogP: 1.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0126436	Sterimol/B1: 2.37475	Sterimol/B2: 2.37535	Sterimol/B3: 2.61396
Sterimol/B4: 5.91968	Sterimol/L: 10.8589

Surface and Volume Properties
Accessible surface: 360.374	Positive charged surface: 197.982	Negative charged surface: 162.392	Volume: 172.5
Hydrophobic surface: 262.937	Hydrophilic surface: 97.437

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