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MMsINC code: MMs00919268

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(C)c1ccc(cc1N(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3227 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.50732	SlogP: 2.05389	Reactive groups: 0

Topological Properties
Globularity: 0.103679	Sterimol/B1: 1.977	Sterimol/B2: 2.77835	Sterimol/B3: 4.98541
Sterimol/B4: 8.95591	Sterimol/L: 15.3592

Surface and Volume Properties
Accessible surface: 585.144	Positive charged surface: 358.851	Negative charged surface: 222.282	Volume: 337.375
Hydrophobic surface: 470.797	Hydrophilic surface: 114.347

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:

MMs00919267
CHEMDIV-ZINC03906740