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MMsINC code: MMs02886248

Type: Neutral
Formula: C₁₆H₉NO₆

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])cccc4)c2OC1)C(O)=O

InChI:

InChI=1/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.598 kcal/mol

Physical Properties
Molecular Weight: 311.249 g/mol	logS: -5.85537	SlogP: 3.3281	Reactive groups: 0

Topological Properties
Globularity: 0.029852	Sterimol/B1: 2.61236	Sterimol/B2: 3.06618	Sterimol/B3: 3.65389
Sterimol/B4: 7.82073	Sterimol/L: 12.8223

Surface and Volume Properties
Accessible surface: 464.439	Positive charged surface: 229.301	Negative charged surface: 213.509	Volume: 252.375
Hydrophobic surface: 290.755	Hydrophilic surface: 173.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02886249
PUBCHEM-ZINC02383163