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MMsINC code: MMs02616422

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C)CC(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3277 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.26306	SlogP: 1.57079	Reactive groups: 0

Topological Properties
Globularity: 0.195617	Sterimol/B1: 2.45619	Sterimol/B2: 2.6413	Sterimol/B3: 5.51143
Sterimol/B4: 9.78919	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 545.03	Positive charged surface: 343.814	Negative charged surface: 201.216	Volume: 296.375
Hydrophobic surface: 378.631	Hydrophilic surface: 166.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02616421
PEPTECH-ZINC02385950