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MMsINC code: MMs02287486

Type: Ionized
Formula: C₁₇H₁₂N₂O₆-2

SMILES:

O=C([O-])c1cc(NC(=O)\C=C(/O)\Nc2cc(ccc2)C(=O)[O-])ccc1

InChI:

InChI=1/C17H14N2O6/c20-14(18-12-5-1-3-10(7-12)16(22)23)9-15(21)19-13-6-2-4-11(8-13)17(24)25/h1-9,18,20H,(H,19,21)(H,22,23)(H,24,25)/p-2/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7243 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -3.87333	SlogP: -0.1364	Reactive groups: 0

Topological Properties
Globularity: 0.0167121	Sterimol/B1: 2.38537	Sterimol/B2: 2.92743	Sterimol/B3: 3.61354
Sterimol/B4: 6.08557	Sterimol/L: 17.9385

Surface and Volume Properties
Accessible surface: 577.064	Positive charged surface: 260.257	Negative charged surface: 316.806	Volume: 297.25
Hydrophobic surface: 318.686	Hydrophilic surface: 258.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs02287483
NCID-ZINC01646838