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MMsINC code: MMs00509303

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

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

InChI:

InChI=1/C22H18N2O4/c1-14-7-2-5-12-19(14)24-20(25)15-8-6-9-16(13-15)23-21(26)17-10-3-4-11-18(17)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)=66.2532 kcal/mol

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -5.71518	SlogP: 2.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0345193	Sterimol/B1: 2.19391	Sterimol/B2: 4.45119	Sterimol/B3: 5.03272
Sterimol/B4: 6.10766	Sterimol/L: 19.3667

Surface and Volume Properties
Accessible surface: 638.929	Positive charged surface: 321.911	Negative charged surface: 317.019	Volume: 351.25
Hydrophobic surface: 505.015	Hydrophilic surface: 133.914

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:

MMs00509302
CHEMBLOCK-ZINC00762997