MMsINC Database Search


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MMsINC code: MMs01590750

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1

InChI:

InChI=1/C19H18BrNO3/c1-21(2)19(23)13-24-17-9-7-15(8-10-17)18(22)11-6-14-4-3-5-16(20)12-14/h3-12H,13H2,1-2H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4329 kcal/mol

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

Topological Properties
Globularity: 0.00456102	Sterimol/B1: 2.37629	Sterimol/B2: 2.51316	Sterimol/B3: 5.43693
Sterimol/B4: 6.49779	Sterimol/L: 19.5546

Surface and Volume Properties
Accessible surface: 634.055	Positive charged surface: 339.834	Negative charged surface: 294.222	Volume: 338.5
Hydrophobic surface: 554.077	Hydrophilic surface: 79.978

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.