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MMsINC code: MMs00023182

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O(C(C)(C)C)C(=O)CCC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2352 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -3.07716	SlogP: 2.7543	Reactive groups: 1

Topological Properties
Globularity: 0.0498088	Sterimol/B1: 3.12506	Sterimol/B2: 3.81069	Sterimol/B3: 5.01086
Sterimol/B4: 7.27574	Sterimol/L: 17.6391

Surface and Volume Properties
Accessible surface: 643.768	Positive charged surface: 401.122	Negative charged surface: 242.646	Volume: 322.75
Hydrophobic surface: 422.968	Hydrophilic surface: 220.8

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

MMs00023183
ALFAAESAR-ZINC02390941