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MMsINC code: MMs00660223

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1ccc(-n2c(ccc2CCC(O)=O)-c2ccccc2)cc1

InChI:

InChI=1/C19H16BrNO2/c20-15-6-8-16(9-7-15)21-17(11-13-19(22)23)10-12-18(21)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0334 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -5.09725	SlogP: 4.92397	Reactive groups: 0

Topological Properties
Globularity: 0.0908298	Sterimol/B1: 2.4226	Sterimol/B2: 4.27075	Sterimol/B3: 5.02641
Sterimol/B4: 7.65015	Sterimol/L: 15.2983

Surface and Volume Properties
Accessible surface: 562.789	Positive charged surface: 264.928	Negative charged surface: 297.861	Volume: 317.625
Hydrophobic surface: 459.797	Hydrophilic surface: 102.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00660224
CHEMBRIDGE-ZINC01096292