MMsINC Database Search


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MMsINC code: MMs01228603

Type: Neutral
Formula: C₁₃H₉BrClNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C13H9BrClNO/c14-10-3-1-2-9(8-10)13(17)16-12-6-4-11(15)5-7-12/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1574 kcal/mol

Physical Properties
Molecular Weight: 310.578 g/mol	logS: -5.17955	SlogP: 4.3548	Reactive groups: 0

Topological Properties
Globularity: 0.0149407	Sterimol/B1: 2.19876	Sterimol/B2: 2.70095	Sterimol/B3: 3.08059
Sterimol/B4: 6.19752	Sterimol/L: 15.4641

Surface and Volume Properties
Accessible surface: 477.903	Positive charged surface: 169.371	Negative charged surface: 308.532	Volume: 243.875
Hydrophobic surface: 443.621	Hydrophilic surface: 34.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.