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MMsINC code: MMs03950251

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(O)=O)C(O)=O

InChI:

InChI=1/C15H19NO6/c1-15(2,3)22-14(21)16-11(13(19)20)8-9-4-6-10(7-5-9)12(17)18/h4-7,11H,8H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4856 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -2.61617	SlogP: 1.90517	Reactive groups: 0

Topological Properties
Globularity: 0.118716	Sterimol/B1: 2.85235	Sterimol/B2: 4.22329	Sterimol/B3: 4.89785
Sterimol/B4: 6.872	Sterimol/L: 13.7777

Surface and Volume Properties
Accessible surface: 559.697	Positive charged surface: 337.066	Negative charged surface: 222.631	Volume: 285.875
Hydrophobic surface: 294.548	Hydrophilic surface: 265.149

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03950252
TYGER-ZINC02518272