MMsINC Database Search


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MMsINC code: MMs01755592

Type: Neutral
Formula: C₂₂H₂₃BrO₂

SMILES:

Brc1cc(ccc1)C(=O)CC(C1CCCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23BrO2/c1-15-9-11-16(12-10-15)20(19-7-2-3-8-21(19)24)14-22(25)17-5-4-6-18(23)13-17/h4-6,9-13,19-20H,2-3,7-8,14H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5408 kcal/mol

Physical Properties
Molecular Weight: 399.328 g/mol	logS: -5.8773	SlogP: 5.87342	Reactive groups: 0

Topological Properties
Globularity: 0.132966	Sterimol/B1: 2.04795	Sterimol/B2: 3.8652	Sterimol/B3: 4.45783
Sterimol/B4: 10.9533	Sterimol/L: 14.9578

Surface and Volume Properties
Accessible surface: 626.851	Positive charged surface: 344.824	Negative charged surface: 282.026	Volume: 360.875
Hydrophobic surface: 586.871	Hydrophilic surface: 39.98

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.