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MMsINC code: MMs00927606

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(C)c1ccccc1NC(=O)Cc1c2c(n(CC)c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H20N2O4/c1-3-22-16-10-6-4-8-13(16)14(19(22)20(24)25)12-18(23)21-15-9-5-7-11-17(15)26-2/h4-11H,3,12H2,1-2H3,(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)=48.1043 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.36061	SlogP: 2.48087	Reactive groups: 0

Topological Properties
Globularity: 0.0956037	Sterimol/B1: 2.41063	Sterimol/B2: 3.29971	Sterimol/B3: 4.17579
Sterimol/B4: 8.37657	Sterimol/L: 15.0362

Surface and Volume Properties
Accessible surface: 571.112	Positive charged surface: 347.132	Negative charged surface: 219.298	Volume: 334.125
Hydrophobic surface: 471.6	Hydrophilic surface: 99.512

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:

MMs00927605
CHEMDIV-ZINC04116131