MMsINC Database Search


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MMsINC code: MMs02212679

Type: Neutral
Formula: C₁₃H₉BrClNO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(Cl)cc2)c(O)cc1

InChI:

InChI=1/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9524 kcal/mol

Physical Properties
Molecular Weight: 326.577 g/mol	logS: -4.8176	SlogP: 4.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0151493	Sterimol/B1: 2.18903	Sterimol/B2: 3.09362	Sterimol/B3: 3.97483
Sterimol/B4: 5.62266	Sterimol/L: 15.4391

Surface and Volume Properties
Accessible surface: 488.523	Positive charged surface: 187.498	Negative charged surface: 301.025	Volume: 247.375
Hydrophobic surface: 414.456	Hydrophilic surface: 74.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.