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MMsINC code: MMs00867223

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1ccc(cc1)C)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8642 kcal/mol

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

Topological Properties
Globularity: 0.0185846	Sterimol/B1: 3.09079	Sterimol/B2: 3.34914	Sterimol/B3: 3.90599
Sterimol/B4: 7.26836	Sterimol/L: 20.3977

Surface and Volume Properties
Accessible surface: 643.295	Positive charged surface: 326.714	Negative charged surface: 316.581	Volume: 352.875
Hydrophobic surface: 502.761	Hydrophilic surface: 140.534

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:

MMs00867222
CHEMDIV-ZINC01515754