MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02190423

Type: Neutral
Formula: C₁₅H₁₂N₂O₆

SMILES:

O(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C15H12N2O6/c1-23-13-5-3-2-4-12(13)16-14(18)10-7-6-9(17(21)22)8-11(10)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)=106.979 kcal/mol

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

Topological Properties
Globularity: 0.135047	Sterimol/B1: 2.36589	Sterimol/B2: 2.91333	Sterimol/B3: 5.1037
Sterimol/B4: 6.58403	Sterimol/L: 15.4793

Surface and Volume Properties
Accessible surface: 524.472	Positive charged surface: 291.083	Negative charged surface: 233.39	Volume: 269.5
Hydrophobic surface: 326.749	Hydrophilic surface: 197.723

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02190424
NANOSIN-ZINC00190188