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MMsINC code: MMs02885826

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1C(CCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0015 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.29214	SlogP: 1.9726	Reactive groups: 0

Topological Properties
Globularity: 0.199399	Sterimol/B1: 2.09439	Sterimol/B2: 3.6683	Sterimol/B3: 5.73116
Sterimol/B4: 6.57149	Sterimol/L: 12.9273

Surface and Volume Properties
Accessible surface: 513.383	Positive charged surface: 318.602	Negative charged surface: 194.781	Volume: 285.625
Hydrophobic surface: 391.682	Hydrophilic surface: 121.701

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

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:

MMs02885825
PUBCHEM-ZINC02379488