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MMsINC code: MMs01805682

Type: Ionized
Formula: C₂₁H₂₂NO₄+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCOCC2)C(=O)/C/1=C/c1ccccc1C

InChI:

InChI=1/C21H21NO4/c1-14-4-2-3-5-15(14)12-19-20(24)16-6-7-18(23)17(21(16)26-19)13-22-8-10-25-11-9-22/h2-7,12,23H,8-11,13H2,1H3/p+1/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1008 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -4.799	SlogP: 1.99832	Reactive groups: 1

Topological Properties
Globularity: 0.123138	Sterimol/B1: 2.54316	Sterimol/B2: 5.18877	Sterimol/B3: 6.0996
Sterimol/B4: 6.48653	Sterimol/L: 14.2019

Surface and Volume Properties
Accessible surface: 613.958	Positive charged surface: 430.567	Negative charged surface: 183.391	Volume: 342.625
Hydrophobic surface: 511.585	Hydrophilic surface: 102.373

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:

MMs01805681
IBS-ZINC02216329