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MMsINC code: MMs02788582

Type: Ionized
Formula: C₂₁H₁₃NO₅-2

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15NO5/c23-19(22-14-11-9-13(10-12-14)20(24)25)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(26)27/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)=75.6945 kcal/mol

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

Topological Properties
Globularity: 0.171574	Sterimol/B1: 3.5621	Sterimol/B2: 4.4151	Sterimol/B3: 4.68768
Sterimol/B4: 8.34435	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 577.412	Positive charged surface: 254.918	Negative charged surface: 322.494	Volume: 326.125
Hydrophobic surface: 406.476	Hydrophilic surface: 170.936

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:

MMs02788581
PUBCHEM-ZINC01210828