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MMsINC code: MMs03068226

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C20H20BrNO2/c1-3-12(2)13-8-9-18-15(10-13)16(11-19(23)24)20(22-18)14-6-4-5-7-17(14)21/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)=68.1897 kcal/mol

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

Topological Properties
Globularity: 0.0832746	Sterimol/B1: 2.89048	Sterimol/B2: 4.97028	Sterimol/B3: 5.63931
Sterimol/B4: 5.72738	Sterimol/L: 16.943

Surface and Volume Properties
Accessible surface: 593.778	Positive charged surface: 332.999	Negative charged surface: 258.868	Volume: 340.25
Hydrophobic surface: 444.582	Hydrophilic surface: 149.196

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

MMs03068227
PUBCHEM-ZINC03746122