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MMsINC code: MMs03068163

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4556 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -7.2108	SlogP: 5.73797	Reactive groups: 0

Topological Properties
Globularity: 0.0686525	Sterimol/B1: 2.69029	Sterimol/B2: 4.7705	Sterimol/B3: 4.84817
Sterimol/B4: 5.62781	Sterimol/L: 18.4312

Surface and Volume Properties
Accessible surface: 611.719	Positive charged surface: 322.649	Negative charged surface: 285.201	Volume: 340
Hydrophobic surface: 460.338	Hydrophilic surface: 151.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03068164
PUBCHEM-ZINC03746018