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MMsINC code: MMs00793742

Type: Neutral
Formula: C₂₂H₁₄N₂O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.152 kcal/mol

Physical Properties
Molecular Weight: 402.362 g/mol	logS: -5.33603	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.00796759	Sterimol/B1: 2.39653	Sterimol/B2: 2.81493	Sterimol/B3: 4.29968
Sterimol/B4: 5.41312	Sterimol/L: 20.794

Surface and Volume Properties
Accessible surface: 634.165	Positive charged surface: 332.777	Negative charged surface: 301.387	Volume: 346.75
Hydrophobic surface: 398.492	Hydrophilic surface: 235.673

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00793743
CHEMBRIDGE-ZINC04823829