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MMsINC code: MMs03068114

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C20H20BrNO2/c1-2-3-5-13-8-9-18-16(10-13)17(12-19(23)24)20(22-18)14-6-4-7-15(21)11-14/h4,6-11,22H,2-3,5,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2202 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -7.2108	SlogP: 5.56704	Reactive groups: 0

Topological Properties
Globularity: 0.0649303	Sterimol/B1: 2.49788	Sterimol/B2: 4.60805	Sterimol/B3: 5.34394
Sterimol/B4: 6.17024	Sterimol/L: 17.9396

Surface and Volume Properties
Accessible surface: 629.294	Positive charged surface: 337.004	Negative charged surface: 287.917	Volume: 342.875
Hydrophobic surface: 496.002	Hydrophilic surface: 133.292

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03068115
PUBCHEM-ZINC03745955