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MMsINC code: MMs00499523

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

O(C)c1cc(ccc1)C(=O)NC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O6/c1-25-14-7-3-5-12(9-14)17(22)18-15(10-16(20)21)11-4-2-6-13(8-11)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6249 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.27773	SlogP: 1.31	Reactive groups: 0

Topological Properties
Globularity: 0.100193	Sterimol/B1: 3.45341	Sterimol/B2: 3.7138	Sterimol/B3: 5.05245
Sterimol/B4: 8.21935	Sterimol/L: 15.5804

Surface and Volume Properties
Accessible surface: 574.679	Positive charged surface: 300.966	Negative charged surface: 273.713	Volume: 306
Hydrophobic surface: 376.866	Hydrophilic surface: 197.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00499522
CHEMBLOCK-ZINC00111570