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MMsINC code: MMs00877444

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(CC)c1ccccc1N(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)C

InChI:

InChI=1/C20H20N2O4/c1-3-26-17-11-7-6-10-16(17)22(2)18(23)12-14-13-8-4-5-9-15(13)21-19(14)20(24)25/h4-11,21H,3,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5071 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.36061	SlogP: 2.13557	Reactive groups: 0

Topological Properties
Globularity: 0.10329	Sterimol/B1: 2.55658	Sterimol/B2: 2.97439	Sterimol/B3: 4.67158
Sterimol/B4: 8.75881	Sterimol/L: 15.5398

Surface and Volume Properties
Accessible surface: 575.772	Positive charged surface: 345.626	Negative charged surface: 226.698	Volume: 334.875
Hydrophobic surface: 451.087	Hydrophilic surface: 124.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00877443
CHEMDIV-ZINC02461792