MMsINC Database Search


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MMsINC code: MMs02718898

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1cc(Br)ccc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C15H13Br2NO2/c1-2-20-12-6-4-11(5-7-12)18-15(19)13-8-3-10(16)9-14(13)17/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0809 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.91324	SlogP: 4.8626	Reactive groups: 0

Topological Properties
Globularity: 0.0152163	Sterimol/B1: 2.63106	Sterimol/B2: 3.21563	Sterimol/B3: 4.6421
Sterimol/B4: 4.7697	Sterimol/L: 18.6178

Surface and Volume Properties
Accessible surface: 563.817	Positive charged surface: 249.221	Negative charged surface: 314.596	Volume: 297.25
Hydrophobic surface: 507.404	Hydrophilic surface: 56.413

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.