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MMsINC code: MMs00580717

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C22H18N2O4/c1-14-6-2-3-7-17(14)20(25)24-19-9-5-4-8-18(19)21(26)23-16-12-10-15(11-13-16)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4053 kcal/mol

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -6.02863	SlogP: 2.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0858354	Sterimol/B1: 2.23314	Sterimol/B2: 5.22202	Sterimol/B3: 5.8987
Sterimol/B4: 8.23964	Sterimol/L: 16.1719

Surface and Volume Properties
Accessible surface: 645.703	Positive charged surface: 329.143	Negative charged surface: 316.561	Volume: 351.375
Hydrophobic surface: 508.34	Hydrophilic surface: 137.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00580716
CHEMBLOCK-ZINC04917670