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MMsINC code: MMs02176934

Type: Ionized
Formula: C₁₅H₈NO₆-3

SMILES:

O=C([O-])c1ccc(cc1Nc1cc(ccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H11NO6/c17-13(18)8-2-1-3-10(6-8)16-12-7-9(14(19)20)4-5-11(12)15(21)22/h1-7,16H,(H,17,18)(H,19,20)(H,21,22)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8813 kcal/mol

Physical Properties
Molecular Weight: 298.23 g/mol	logS: -3.69475	SlogP: -1.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0234185	Sterimol/B1: 2.097	Sterimol/B2: 3.35798	Sterimol/B3: 3.5199
Sterimol/B4: 7.52523	Sterimol/L: 14.6651

Surface and Volume Properties
Accessible surface: 484.935	Positive charged surface: 179.35	Negative charged surface: 305.585	Volume: 250.5
Hydrophobic surface: 227.08	Hydrophilic surface: 257.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs02176933
MDPI-ZINC03843493