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MMsINC code: MMs02616632

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)NC(CCCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H23NO4/c1-16(2,3)21-15(20)17-13(14(18)19)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(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)=34.3961 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -3.62421	SlogP: 1.65247	Reactive groups: 0

Topological Properties
Globularity: 0.117693	Sterimol/B1: 2.27766	Sterimol/B2: 3.70939	Sterimol/B3: 5.00957
Sterimol/B4: 8.3138	Sterimol/L: 13.6262

Surface and Volume Properties
Accessible surface: 565.677	Positive charged surface: 350.49	Negative charged surface: 215.187	Volume: 296.75
Hydrophobic surface: 400.6	Hydrophilic surface: 165.077

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

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Parent related molecule:

MMs02616631
PEPTECH-ZINC02529151