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MMsINC code: MMs00793743

Type: Ionized
Formula: C₂₂H₁₃N₂O₆-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2ccc(N3C(=O)c4c(cccc4)C3=O)cc2)cc1

InChI:

InChI=1/C22H14N2O6/c25-14-9-10-18(17(11-14)22(29)30)23-19(26)12-5-7-13(8-6-12)24-20(27)15-3-1-2-4-16(15)21(24)28/h1-11,25H,(H,23,26)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0114 kcal/mol

Physical Properties
Molecular Weight: 401.354 g/mol	logS: -5.59648	SlogP: 1.8086	Reactive groups: 0

Topological Properties
Globularity: 0.00506007	Sterimol/B1: 2.31764	Sterimol/B2: 2.84539	Sterimol/B3: 3.99782
Sterimol/B4: 5.51894	Sterimol/L: 21.0518

Surface and Volume Properties
Accessible surface: 622.336	Positive charged surface: 299.556	Negative charged surface: 322.78	Volume: 348.5
Hydrophobic surface: 396.895	Hydrophilic surface: 225.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00793742
CHEMBRIDGE-ZINC04823829