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MMsINC code: MMs00793797

Type: Ionized
Formula: C₂₂H₁₅NO₅-2

SMILES:

O=C(Nc1cccc(C(=O)[O-])c1C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H17NO5/c1-13-14(21(25)26)11-6-12-19(13)23-20(24)17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(27)28/h2-12H,1H3,(H,23,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3685 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -6.40142	SlogP: 1.64132	Reactive groups: 0

Topological Properties
Globularity: 0.245266	Sterimol/B1: 3.31754	Sterimol/B2: 5.11545	Sterimol/B3: 6.5965
Sterimol/B4: 7.0074	Sterimol/L: 14.3023

Surface and Volume Properties
Accessible surface: 591.218	Positive charged surface: 269.441	Negative charged surface: 321.777	Volume: 343
Hydrophobic surface: 440.647	Hydrophilic surface: 150.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00793796
CHEMBRIDGE-ZINC04825012