MMsINC Database Search


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MMsINC code: MMs01590762

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1ccccc1\C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1

InChI:

InChI=1/C19H18BrNO3/c1-21(2)19(23)13-24-16-10-7-15(8-11-16)18(22)12-9-14-5-3-4-6-17(14)20/h3-12H,13H2,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.239 kcal/mol

Physical Properties
Molecular Weight: 388.261 g/mol	logS: -5.17086	SlogP: 3.8122	Reactive groups: 1

Topological Properties
Globularity: 0.00452659	Sterimol/B1: 2.37673	Sterimol/B2: 2.51269	Sterimol/B3: 4.12839
Sterimol/B4: 6.42308	Sterimol/L: 19.5539

Surface and Volume Properties
Accessible surface: 628.119	Positive charged surface: 336.089	Negative charged surface: 292.029	Volume: 336.875
Hydrophobic surface: 551.092	Hydrophilic surface: 77.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.