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MMsINC code: MMs00482512

Type: Neutral
Formula: C₁₇H₂₃NO₆

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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6225 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -3.07716	SlogP: 2.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0589824	Sterimol/B1: 2.2152	Sterimol/B2: 2.94888	Sterimol/B3: 4.10131
Sterimol/B4: 9.87436	Sterimol/L: 17.6183

Surface and Volume Properties
Accessible surface: 630.408	Positive charged surface: 397.252	Negative charged surface: 233.156	Volume: 319.375
Hydrophobic surface: 406.477	Hydrophilic surface: 223.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00482513
BACHEM-ZINC01678295