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MMsINC code: MMs02904366

Type: Ionized
Formula: C₁₆H₂₀NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CCC(C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0385 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.0264	SlogP: 1.5295	Reactive groups: 0

Topological Properties
Globularity: 0.106519	Sterimol/B1: 2.78293	Sterimol/B2: 3.30202	Sterimol/B3: 5.11804
Sterimol/B4: 6.2704	Sterimol/L: 15.6276

Surface and Volume Properties
Accessible surface: 536.289	Positive charged surface: 328.632	Negative charged surface: 207.657	Volume: 285.25
Hydrophobic surface: 400.471	Hydrophilic surface: 135.818

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:

MMs02904365
PUBCHEM-ZINC02583065