MMsINC Database Search


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MMsINC code: MMs01509582

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1ccc(OC)cc1C(=O)Nc1cc(C)c(Br)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7423 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.7465	SlogP: 4.78092	Reactive groups: 0

Topological Properties
Globularity: 0.0258448	Sterimol/B1: 2.55933	Sterimol/B2: 4.01775	Sterimol/B3: 4.07979
Sterimol/B4: 5.81214	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 543.368	Positive charged surface: 258.53	Negative charged surface: 284.838	Volume: 296.125
Hydrophobic surface: 508.857	Hydrophilic surface: 34.511

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.