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MMsINC code: MMs00919284

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(CC)c1ccc(cc1)CNC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H20N2O4/c1-2-26-14-9-7-13(8-10-14)12-21-18(23)11-16-15-5-3-4-6-17(15)22-19(16)20(24)25/h3-10,22H,2,11-12H2,1H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5685 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.41064	SlogP: 2.05537	Reactive groups: 0

Topological Properties
Globularity: 0.0375798	Sterimol/B1: 2.34176	Sterimol/B2: 4.17665	Sterimol/B3: 4.88935
Sterimol/B4: 5.72158	Sterimol/L: 20.0326

Surface and Volume Properties
Accessible surface: 622.206	Positive charged surface: 367.616	Negative charged surface: 249.457	Volume: 335.625
Hydrophobic surface: 463.603	Hydrophilic surface: 158.603

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:

MMs00919283
CHEMDIV-ZINC03906780