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MMsINC code: MMs00482513

Type: Ionized
Formula: C₁₇H₂₂NO₆-

SMILES:

O(C(C)(C)C)C(=O)C(NC(OCc1ccccc1)=O)CCC(=O)[O-]

InChI:

InChI=1/C17H23NO6/c1-17(2,3)24-15(21)13(9-10-14(19)20)18-16(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9598 kcal/mol

Physical Properties
Molecular Weight: 336.364 g/mol	logS: -3.33761	SlogP: 1.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0648843	Sterimol/B1: 2.30647	Sterimol/B2: 3.52122	Sterimol/B3: 3.79994
Sterimol/B4: 10.5679	Sterimol/L: 16.836

Surface and Volume Properties
Accessible surface: 639.843	Positive charged surface: 380.331	Negative charged surface: 259.512	Volume: 325.25
Hydrophobic surface: 421.222	Hydrophilic surface: 218.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00482512
BACHEM-ZINC01678295