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MMsINC code: MMs03294110

Type: Ionized
Formula: C₁₆H₁₃N₂O₆-

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C16H14N2O6/c19-13-4-2-1-3-11(13)9-17-14(16(21)22)15(20)10-5-7-12(8-6-10)18(23)24/h1-9,14-15,19-20H,(H,21,22)/p-1/b17-9+/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4156 kcal/mol

Physical Properties
Molecular Weight: 329.288 g/mol	logS: -3.73569	SlogP: 0.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0713959	Sterimol/B1: 2.73047	Sterimol/B2: 3.95559	Sterimol/B3: 4.06409
Sterimol/B4: 4.98351	Sterimol/L: 18.0146

Surface and Volume Properties
Accessible surface: 545.658	Positive charged surface: 240.256	Negative charged surface: 305.402	Volume: 284.125
Hydrophobic surface: 332.084	Hydrophilic surface: 213.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03294109
PUBCHEM-ZINC05514596