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MMsINC code: MMs01820154

Type: Ionized
Formula: C₂₂H₁₄N₂O₄-2

SMILES:

O=C([O-])c1c2c(nc(c1)-c1nc3c(cc(cc3)C)c(c1)C(=O)[O-])cccc2C

InChI:

InChI=1/C22H16N2O4/c1-11-6-7-16-13(8-11)14(21(25)26)9-18(23-16)19-10-15(22(27)28)20-12(2)4-3-5-17(20)24-19/h3-10H,1-2H3,(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.755 kcal/mol

Physical Properties
Molecular Weight: 370.364 g/mol	logS: -6.33348	SlogP: 1.79384	Reactive groups: 0

Topological Properties
Globularity: 0.0245653	Sterimol/B1: 2.60187	Sterimol/B2: 4.05201	Sterimol/B3: 4.78644
Sterimol/B4: 6.34166	Sterimol/L: 17.4753

Surface and Volume Properties
Accessible surface: 600.163	Positive charged surface: 276.809	Negative charged surface: 313.733	Volume: 337.625
Hydrophobic surface: 411.146	Hydrophilic surface: 189.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01820153
IBS-ZINC02271112