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MMsINC code: MMs01932126

Type: Neutral
Formula: C₁₉H₁₅BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(OCC(C)=C)c2)C\1=O

InChI:

InChI=1/C19H15BrO3/c1-12(2)11-22-15-6-7-16-17(10-15)23-18(19(16)21)9-13-4-3-5-14(20)8-13/h3-10H,1,11H2,2H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6915 kcal/mol

Physical Properties
Molecular Weight: 371.23 g/mol	logS: -6.20244	SlogP: 5.0202	Reactive groups: 1

Topological Properties
Globularity: 0.0041891	Sterimol/B1: 2.38404	Sterimol/B2: 2.52179	Sterimol/B3: 4.10151
Sterimol/B4: 6.01452	Sterimol/L: 19.7641

Surface and Volume Properties
Accessible surface: 598.934	Positive charged surface: 281.971	Negative charged surface: 316.963	Volume: 317.125
Hydrophobic surface: 506.982	Hydrophilic surface: 91.952

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

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Ions/Tautomers related molecules: no related molecules available.