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MMsINC code: MMs02287487

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)=52.1174 kcal/mol

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

Topological Properties
Globularity: 2.82284e-07	Sterimol/B1: 2.09881	Sterimol/B2: 2.10044	Sterimol/B3: 4.58635
Sterimol/B4: 6.27402	Sterimol/L: 16.6361

Surface and Volume Properties
Accessible surface: 568.656	Positive charged surface: 258.035	Negative charged surface: 310.621	Volume: 298.125
Hydrophobic surface: 314.725	Hydrophilic surface: 253.931

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