MMsINC Database Search


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MMsINC code: MMs03633334

Type: Neutral
Formula: C₁₉H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccccc1

InChI:

InChI=1/C19H13BrO2/c20-16-8-6-14(7-9-16)18(21)12-10-17-11-13-19(22-17)15-4-2-1-3-5-15/h1-13H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1218 kcal/mol

Physical Properties
Molecular Weight: 353.215 g/mol	logS: -7.20065	SlogP: 5.6052	Reactive groups: 1

Topological Properties
Globularity: 2.69929e-07	Sterimol/B1: 2.16451	Sterimol/B2: 2.16749	Sterimol/B3: 3.23412
Sterimol/B4: 7.72055	Sterimol/L: 17.5084

Surface and Volume Properties
Accessible surface: 573.06	Positive charged surface: 238.164	Negative charged surface: 334.896	Volume: 308
Hydrophobic surface: 536.011	Hydrophilic surface: 37.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.