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MMsINC code: MMs00554050

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O=C1N(C(C(O)=O)c2ccccc2)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C22H15NO4/c24-20-15-10-8-12-6-7-13-9-11-16(18(15)17(12)13)21(25)23(20)19(22(26)27)14-4-2-1-3-5-14/h1-5,8-11,19H,6-7H2,(H,26,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.948 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -6.42215	SlogP: 3.45574	Reactive groups: 0

Topological Properties
Globularity: 0.14016	Sterimol/B1: 3.18789	Sterimol/B2: 3.31983	Sterimol/B3: 6.2448
Sterimol/B4: 6.36592	Sterimol/L: 14.7709

Surface and Volume Properties
Accessible surface: 550.492	Positive charged surface: 304.491	Negative charged surface: 236.921	Volume: 320.75
Hydrophobic surface: 435.01	Hydrophilic surface: 115.482

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00554051
CHEMBLOCK-ZINC04491872