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MMsINC code: MMs01073550

Type: Neutral
Formula: C₁₅H₁₂N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H12N2O6/c1-23-13-7-6-9(8-12(13)17(21)22)14(18)16-11-5-3-2-4-10(11)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.483 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -4.16488	SlogP: 2.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0198626	Sterimol/B1: 2.49367	Sterimol/B2: 3.10964	Sterimol/B3: 3.67846
Sterimol/B4: 6.88147	Sterimol/L: 15.9404

Surface and Volume Properties
Accessible surface: 525.245	Positive charged surface: 291.844	Negative charged surface: 233.401	Volume: 269.375
Hydrophobic surface: 328.382	Hydrophilic surface: 196.863

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

MMs01073551
CHEMSTAR-ZINC00188943