MMsINC Database Search


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MMsINC code: MMs01280772

Type: Neutral
Formula: C₂₂H₁₆N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccccc1C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C22H16N2O5/c25-19(16-12-23-17-8-3-1-6-14(16)17)13-29-22(27)15-7-2-4-9-18(15)24-21(26)20-10-5-11-28-20/h1-12,23H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5816 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -5.87732	SlogP: 4.0529	Reactive groups: 0

Topological Properties
Globularity: 0.00905937	Sterimol/B1: 2.58997	Sterimol/B2: 2.98297	Sterimol/B3: 5.70819
Sterimol/B4: 7.01844	Sterimol/L: 19.4096

Surface and Volume Properties
Accessible surface: 664.188	Positive charged surface: 342.636	Negative charged surface: 315.709	Volume: 352.625
Hydrophobic surface: 516.428	Hydrophilic surface: 147.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.