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MMsINC code: MMs01852318

Type: Ionized
Formula: C₂₀H₁₉BrNO₄+

SMILES:

Brc1ccccc1OC1=COc2c(ccc(O)c2C[NH+]2CCCC2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9435 kcal/mol

Physical Properties
Molecular Weight: 417.279 g/mol	logS: -5.42841	SlogP: 3.0953	Reactive groups: 1

Topological Properties
Globularity: 0.102025	Sterimol/B1: 2.42786	Sterimol/B2: 2.74424	Sterimol/B3: 6.24288
Sterimol/B4: 7.31019	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 620.759	Positive charged surface: 368.755	Negative charged surface: 252.004	Volume: 351
Hydrophobic surface: 542.087	Hydrophilic surface: 78.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01852317
IBS-ZINC02402238