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MMsINC code: MMs02972338

Type: Neutral
Formula: C₁₆H₁₂N₂O₈

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H12N2O8/c19-14(8-26-13-4-2-1-3-12(13)18(24)25)17-11-6-9(15(20)21)5-10(7-11)16(22)23/h1-7H,8H2,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.156 kcal/mol

Physical Properties
Molecular Weight: 360.278 g/mol	logS: -4.16072	SlogP: 2.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0203474	Sterimol/B1: 2.56347	Sterimol/B2: 3.36731	Sterimol/B3: 4.25937
Sterimol/B4: 5.91894	Sterimol/L: 17.9192

Surface and Volume Properties
Accessible surface: 583.066	Positive charged surface: 300.141	Negative charged surface: 282.926	Volume: 295.75
Hydrophobic surface: 272.266	Hydrophilic surface: 310.8

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02972339
PUBCHEM-ZINC02979200