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MMsINC code: MMs00927602

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

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

InChI:

InChI=1/C19H18N2O4/c1-21-15-9-5-3-7-12(15)13(18(21)19(23)24)11-17(22)20-14-8-4-6-10-16(14)25-2/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9342 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.0334	SlogP: 2.09077	Reactive groups: 0

Topological Properties
Globularity: 0.098418	Sterimol/B1: 2.37195	Sterimol/B2: 2.52611	Sterimol/B3: 4.86345
Sterimol/B4: 7.4704	Sterimol/L: 15.2543

Surface and Volume Properties
Accessible surface: 550.092	Positive charged surface: 333.451	Negative charged surface: 210.96	Volume: 315.5
Hydrophobic surface: 465.903	Hydrophilic surface: 84.189

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

search links for this molecule:

Parent related molecule:

MMs00927601
CHEMDIV-ZINC04116125