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MMsINC code: MMs03274494

Type: Ionized
Formula: C₂₂H₁₅N₂O₅-

SMILES:

O1C2=C(C=C(/C(=N/c3ccc(cc3)C(=O)[O-])/C)C1=O)C(=O)N(c1c2cccc
1)C

InChI:

InChI=1/C22H16N2O5/c1-12(23-14-9-7-13(8-10-14)21(26)27)16-11-17-19(29-22(16)28)15-5-3-4-6-18(15)24(2)20(17)25/h3-11H,1-2H3,(H,26,27)/p-1/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8724 kcal/mol

Physical Properties
Molecular Weight: 387.371 g/mol	logS: -6.06416	SlogP: 2.0134	Reactive groups: 0

Topological Properties
Globularity: 0.180502	Sterimol/B1: 2.10198	Sterimol/B2: 2.91615	Sterimol/B3: 5.68824
Sterimol/B4: 10.2286	Sterimol/L: 13.9883

Surface and Volume Properties
Accessible surface: 611.884	Positive charged surface: 343.062	Negative charged surface: 268.822	Volume: 351.125
Hydrophobic surface: 435.654	Hydrophilic surface: 176.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03274493
PUBCHEM-ZINC05455614