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MMsINC code: MMs01856226

Type: Ionized
Formula: C₂₁H₂₁BrNO₄+

SMILES:

Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(C[NH+]1CCOCC1)c(O)cc2

InChI:

InChI=1/C21H20BrNO4/c1-13-19(14-2-4-15(22)5-3-14)20(25)16-6-7-18(24)17(21(16)27-13)12-23-8-10-26-11-9-23/h2-7,24H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6944 kcal/mol

Physical Properties
Molecular Weight: 431.306 g/mol	logS: -5.43242	SlogP: 2.8425	Reactive groups: 1

Topological Properties
Globularity: 0.0965585	Sterimol/B1: 2.48856	Sterimol/B2: 3.32254	Sterimol/B3: 5.20083
Sterimol/B4: 8.07136	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 633.809	Positive charged surface: 387.857	Negative charged surface: 245.952	Volume: 369.25
Hydrophobic surface: 534.24	Hydrophilic surface: 99.569

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

search links for this molecule:

Parent related molecule:

MMs01856225
IBS-ZINC02414095