MMsINC Database Search


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MMsINC code: MMs00589804

Type: Neutral
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H12BrNO2/c1-10(18)11-5-4-6-12(9-11)17-15(19)13-7-2-3-8-14(13)16/h2-9H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.449 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.75753	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.0211782	Sterimol/B1: 2.45907	Sterimol/B2: 3.64507	Sterimol/B3: 3.68227
Sterimol/B4: 5.93196	Sterimol/L: 15.2023

Surface and Volume Properties
Accessible surface: 505.478	Positive charged surface: 233.095	Negative charged surface: 272.384	Volume: 262.375
Hydrophobic surface: 438.271	Hydrophilic surface: 67.207

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.