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MMsINC code: MMs01958686

Type: Neutral
Formula: C₂₂H₁₆N₂O₆

SMILES:

O(C)c1c2c(-c3nccc4c5cc(OCC(O)=O)ccc5n(c34)C2=O)ccc1OC

InChI:

InChI=1/C22H16N2O6/c1-28-16-6-4-13-18(21(16)29-2)22(27)24-15-5-3-11(30-10-17(25)26)9-14(15)12-7-8-23-19(13)20(12)24/h3-9H,10H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.429 kcal/mol

Physical Properties
Molecular Weight: 404.378 g/mol	logS: -5.2092	SlogP: 3.339	Reactive groups: 0

Topological Properties
Globularity: 0.0101166	Sterimol/B1: 2.31969	Sterimol/B2: 3.26263	Sterimol/B3: 4.86068
Sterimol/B4: 7.53311	Sterimol/L: 20.2483

Surface and Volume Properties
Accessible surface: 633.979	Positive charged surface: 423.3	Negative charged surface: 195.036	Volume: 350.625
Hydrophobic surface: 473.323	Hydrophilic surface: 160.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01958687
IBS-ZINC06624567