MMsINC Database Search


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MMsINC code: MMs02943715

Type: Neutral
Formula: C₁₅H₁₂BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2cccc(Cl)c2Cl)c(OC)c(c1)C

InChI:

InChI=1/C15H12BrCl2NO2/c1-8-6-9(16)7-10(14(8)21-2)15(20)19-12-5-3-4-11(17)13(12)18/h3-7H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9292 kcal/mol

Physical Properties
Molecular Weight: 389.076 g/mol	logS: -6.12469	SlogP: 5.32522	Reactive groups: 0

Topological Properties
Globularity: 0.0416518	Sterimol/B1: 2.56429	Sterimol/B2: 3.63688	Sterimol/B3: 4.13931
Sterimol/B4: 7.20434	Sterimol/L: 15.2842

Surface and Volume Properties
Accessible surface: 549.691	Positive charged surface: 229.898	Negative charged surface: 319.794	Volume: 300.25
Hydrophobic surface: 525.972	Hydrophilic surface: 23.719

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.