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MMsINC code: MMs02617377

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

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)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8239 kcal/mol

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -3.37134	SlogP: 1.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0771446	Sterimol/B1: 2.09029	Sterimol/B2: 3.3828	Sterimol/B3: 4.8886
Sterimol/B4: 6.16186	Sterimol/L: 17.3461

Surface and Volume Properties
Accessible surface: 574.469	Positive charged surface: 317.532	Negative charged surface: 256.938	Volume: 305
Hydrophobic surface: 341.909	Hydrophilic surface: 232.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02617376
PEPTECH-ZINC04241638