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MMsINC code: MMs03068077

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

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

InChI:

InChI=1/C19H18BrNO2/c1-11(2)12-7-8-17-14(9-12)15(10-18(22)23)19(21-17)13-5-3-4-6-16(13)20/h3-9,11,21H,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2369 kcal/mol

Physical Properties
Molecular Weight: 372.262 g/mol	logS: -6.69558	SlogP: 5.34787	Reactive groups: 0

Topological Properties
Globularity: 0.095574	Sterimol/B1: 3.73261	Sterimol/B2: 4.47509	Sterimol/B3: 4.83417
Sterimol/B4: 5.97145	Sterimol/L: 15.9903

Surface and Volume Properties
Accessible surface: 571.586	Positive charged surface: 315.686	Negative charged surface: 253.406	Volume: 322
Hydrophobic surface: 426.494	Hydrophilic surface: 145.092

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

MMs03068078
PUBCHEM-ZINC03745892