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MMsINC code: MMs02616971

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1ncccc1

InChI:

InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-10-11(9-13(18)14(19)20)8-12-6-4-5-7-17-12/h4-7,11,13H,8-10H2,1-3H3,(H,19,20)/p-1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1091 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -2.12295	SlogP: 0.99957	Reactive groups: 0

Topological Properties
Globularity: 0.115074	Sterimol/B1: 2.68571	Sterimol/B2: 4.51732	Sterimol/B3: 4.96913
Sterimol/B4: 7.21782	Sterimol/L: 13.9071

Surface and Volume Properties
Accessible surface: 558.696	Positive charged surface: 364.119	Negative charged surface: 194.576	Volume: 297.625
Hydrophobic surface: 408.972	Hydrophilic surface: 149.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02616970
PEPTECH-ZINC04222933