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MMsINC code: MMs00112812

Type: Ionized
Formula: C₁₇H₁₂N₂O₆-2

SMILES:

O=C(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-7H,8,18H2,(H,19,21)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0341 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -3.74872	SlogP: -0.7927	Reactive groups: 0

Topological Properties
Globularity: 0.0318591	Sterimol/B1: 2.48889	Sterimol/B2: 4.5289	Sterimol/B3: 4.8309
Sterimol/B4: 5.77247	Sterimol/L: 18.5813

Surface and Volume Properties
Accessible surface: 576.184	Positive charged surface: 262.375	Negative charged surface: 313.809	Volume: 296.125
Hydrophobic surface: 257.323	Hydrophilic surface: 318.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00112804
ASINEX-ZINC00298399