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MMsINC code: MMs02617371

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)N1CC(c2ccccc2[N+](=O)[O-])C(C1)C(=O)[O-]

InChI:

InChI=1/C16H20N2O6/c1-16(2,3)24-15(21)17-8-11(12(9-17)14(19)20)10-6-4-5-7-13(10)18(22)23/h4-7,11-12H,8-9H2,1-3H3,(H,19,20)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2763 kcal/mol

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

Topological Properties
Globularity: 0.116594	Sterimol/B1: 3.1522	Sterimol/B2: 3.66383	Sterimol/B3: 5.3051
Sterimol/B4: 5.3577	Sterimol/L: 15.733

Surface and Volume Properties
Accessible surface: 562.65	Positive charged surface: 312.148	Negative charged surface: 250.502	Volume: 303.375
Hydrophobic surface: 345.763	Hydrophilic surface: 216.887

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:

MMs02617370
PEPTECH-ZINC04241632