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MMsINC code: MMs02617376

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C(C)(C)C)C(=O)N1CC(C(C1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H20N2O6/c1-16(2,3)24-15(21)17-8-12(13(9-17)14(19)20)10-4-6-11(7-5-10)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8909 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.11089	SlogP: 2.6299	Reactive groups: 0

Topological Properties
Globularity: 0.079653	Sterimol/B1: 2.36192	Sterimol/B2: 3.08793	Sterimol/B3: 5.03718
Sterimol/B4: 6.82274	Sterimol/L: 17.4528

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 336.309	Negative charged surface: 244.284	Volume: 304.25
Hydrophobic surface: 339.584	Hydrophilic surface: 241.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02617377
PEPTECH-ZINC04241638