MMsINC Database Search


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MMsINC code: MMs00113925

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C14H12BrNO2/c1-18-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2783 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0173507	Sterimol/B1: 2.51767	Sterimol/B2: 3.33794	Sterimol/B3: 4.27543
Sterimol/B4: 5.02473	Sterimol/L: 16.1935

Surface and Volume Properties
Accessible surface: 484.333	Positive charged surface: 258.414	Negative charged surface: 225.919	Volume: 251.625
Hydrophobic surface: 449.426	Hydrophilic surface: 34.907

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.