MMsINC Database Search


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MMsINC code: MMs01327391

Type: Neutral
Formula: C₁₉H₁₆BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16BrNO3/c20-15-5-3-4-13(10-15)18(22)12-24-19(23)9-8-14-11-21-17-7-2-1-6-16(14)17/h1-7,10-11,21H,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0638 kcal/mol

Physical Properties
Molecular Weight: 386.245 g/mol	logS: -5.18954	SlogP: 4.28907	Reactive groups: 1

Topological Properties
Globularity: 0.0445139	Sterimol/B1: 2.45496	Sterimol/B2: 4.09072	Sterimol/B3: 4.54944
Sterimol/B4: 6.66176	Sterimol/L: 19.3502

Surface and Volume Properties
Accessible surface: 624.527	Positive charged surface: 301.267	Negative charged surface: 318.54	Volume: 328.75
Hydrophobic surface: 501.148	Hydrophilic surface: 123.379

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.