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MMsINC code: MMs01839395

Type: Ionized
Formula: C₂₀H₁₉BrNO₄+

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCOCC2)C/1=O

InChI:

InChI=1/C20H18BrNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/p+1/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8389 kcal/mol

Physical Properties
Molecular Weight: 417.279 g/mol	logS: -5.41547	SlogP: 2.4524	Reactive groups: 1

Topological Properties
Globularity: 0.102833	Sterimol/B1: 2.55322	Sterimol/B2: 3.5303	Sterimol/B3: 5.95468
Sterimol/B4: 8.09342	Sterimol/L: 14.2594

Surface and Volume Properties
Accessible surface: 610.012	Positive charged surface: 384.061	Negative charged surface: 225.951	Volume: 350.625
Hydrophobic surface: 508.634	Hydrophilic surface: 101.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01839394
IBS-ZINC02347800