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MMsINC code: MMs00723435

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C22H18N2O4/c1-14-7-2-3-10-17(14)21(26)23-16-9-6-8-15(13-16)20(25)24-19-12-5-4-11-18(19)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8695 kcal/mol

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -6.02863	SlogP: 2.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0453626	Sterimol/B1: 2.25596	Sterimol/B2: 2.63198	Sterimol/B3: 5.12909
Sterimol/B4: 7.73895	Sterimol/L: 19.5463

Surface and Volume Properties
Accessible surface: 640.839	Positive charged surface: 326.499	Negative charged surface: 314.34	Volume: 351.625
Hydrophobic surface: 503.303	Hydrophilic surface: 137.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00723434
CHEMBRIDGE-ZINC02838252