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MMsINC code: MMs03070451

Type: Neutral
Formula: C₁₈H₁₆BrNO₃

SMILES:

Brc1cc(-c2[nH]c3c(cccc3)c2CC(O)=O)c(OCC)cc1

InChI:

InChI=1/C18H16BrNO3/c1-2-23-16-8-7-11(19)9-14(16)18-13(10-17(21)22)12-5-3-4-6-15(12)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7446 kcal/mol

Physical Properties
Molecular Weight: 374.234 g/mol	logS: -5.56881	SlogP: 4.62317	Reactive groups: 0

Topological Properties
Globularity: 0.309362	Sterimol/B1: 2.20896	Sterimol/B2: 3.83622	Sterimol/B3: 6.48718
Sterimol/B4: 10.3587	Sterimol/L: 13.5157

Surface and Volume Properties
Accessible surface: 581.09	Positive charged surface: 301.122	Negative charged surface: 276.586	Volume: 314.875
Hydrophobic surface: 450.538	Hydrophilic surface: 130.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070452
PUBCHEM-ZINC03752806