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CHEMBRIDGE-ZINC01210752

MMsINC code: MMs00688427

Type: Ionized
Formula: C₂₃H₁₈N₃O₅-

SMILES:

o1cccc1C(=O)Nc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9305 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.413 g/mol	logS: -5.62813	SlogP: 2.10417	Reactive groups: 0

Topological Properties
Globularity: 0.297103	Sterimol/B1: 4.25888	Sterimol/B2: 5.47001	Sterimol/B3: 6.20371
Sterimol/B4: 7.48884	Sterimol/L: 15.0407

Surface and Volume Properties
Accessible surface: 665.09	Positive charged surface: 347.803	Negative charged surface: 313.856	Volume: 378
Hydrophobic surface: 485.256	Hydrophilic surface: 179.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00688426
CHEMBRIDGE-ZINC01210752