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MMsINC code: MMs02616974

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1cccnc1

InChI:

InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-10-12(8-13(18)14(19)20)7-11-5-4-6-17-9-11/h4-6,9,12-13H,7-8,10H2,1-3H3,(H,19,20)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3315 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -1.97003	SlogP: 0.99957	Reactive groups: 0

Topological Properties
Globularity: 0.138119	Sterimol/B1: 2.85952	Sterimol/B2: 4.36699	Sterimol/B3: 5.06929
Sterimol/B4: 7.30191	Sterimol/L: 13.5179

Surface and Volume Properties
Accessible surface: 557.129	Positive charged surface: 371.971	Negative charged surface: 185.158	Volume: 296.375
Hydrophobic surface: 395.396	Hydrophilic surface: 161.733

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:

MMs02616973
PEPTECH-ZINC04222935