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MMsINC code: MMs00542903

Type: Neutral
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1cc(ccc1)C1CC(=CC(=O)C1C(=O)C)c1occc1

InChI:

InChI=1/C18H15BrO3/c1-11(20)18-15(12-4-2-5-14(19)8-12)9-13(10-16(18)21)17-6-3-7-22-17/h2-8,10,15,18H,9H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8183 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -4.87704	SlogP: 4.3873	Reactive groups: 1

Topological Properties
Globularity: 0.135717	Sterimol/B1: 2.2541	Sterimol/B2: 4.14354	Sterimol/B3: 4.70403
Sterimol/B4: 7.64514	Sterimol/L: 13.9056

Surface and Volume Properties
Accessible surface: 550.488	Positive charged surface: 241.516	Negative charged surface: 308.971	Volume: 301.875
Hydrophobic surface: 482.059	Hydrophilic surface: 68.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00542904
CHEMBLOCK-ZINC04126485