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MMsINC code: MMs00525041

Type: Neutral
Formula: C₁₆H₁₂N₂O₇

SMILES:

O(C(=O)c1c(cccc1[N+](=O)[O-])C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H12N2O7/c1-9(19)17-10-5-7-11(8-6-10)25-16(22)14-12(15(20)21)3-2-4-13(14)18(23)24/h2-8H,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1011 kcal/mol

Physical Properties
Molecular Weight: 344.279 g/mol	logS: -4.46802	SlogP: 2.4706	Reactive groups: 0

Topological Properties
Globularity: 0.0173521	Sterimol/B1: 2.60142	Sterimol/B2: 3.55797	Sterimol/B3: 5.16324
Sterimol/B4: 5.87647	Sterimol/L: 17.124

Surface and Volume Properties
Accessible surface: 542.8	Positive charged surface: 277.518	Negative charged surface: 265.282	Volume: 287
Hydrophobic surface: 328.503	Hydrophilic surface: 214.297

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00525042
CHEMBLOCK-ZINC01435564