MMsINC Database Search


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MMsINC code: MMs00482788

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1456 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.12069	SlogP: 2.51539	Reactive groups: 0

Topological Properties
Globularity: 0.117163	Sterimol/B1: 2.29495	Sterimol/B2: 3.11736	Sterimol/B3: 3.91173
Sterimol/B4: 9.42754	Sterimol/L: 13.6244

Surface and Volume Properties
Accessible surface: 540.58	Positive charged surface: 339.45	Negative charged surface: 201.131	Volume: 278.125
Hydrophobic surface: 378.057	Hydrophilic surface: 162.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00482789
BACHEM-ZINC02243994