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MMsINC code: MMs00775945

Type: Ionized
Formula: C₂₁H₁₃NO₅-2

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15NO5/c23-19(22-18-12-6-5-11-17(18)21(26)27)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(24)25/h1-12H,(H,22,23)(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9561 kcal/mol

Physical Properties
Molecular Weight: 359.337 g/mol	logS: -6.24095	SlogP: 1.3329	Reactive groups: 0

Topological Properties
Globularity: 0.131423	Sterimol/B1: 2.77195	Sterimol/B2: 3.10304	Sterimol/B3: 5.36196
Sterimol/B4: 8.78267	Sterimol/L: 13.5591

Surface and Volume Properties
Accessible surface: 581.949	Positive charged surface: 270.667	Negative charged surface: 310.354	Volume: 324.875
Hydrophobic surface: 421.714	Hydrophilic surface: 160.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00775944
CHEMBRIDGE-ZINC04675301