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MMsINC code: MMs00734023

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

o1cccc1C(=O)Nn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O4/c1-13-4-6-14(7-5-13)16-10-8-15(9-11-18(22)23)21(16)20-19(24)17-3-2-12-25-17/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4271 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.72133	SlogP: 2.12289	Reactive groups: 0

Topological Properties
Globularity: 0.111454	Sterimol/B1: 3.38172	Sterimol/B2: 4.01672	Sterimol/B3: 5.6861
Sterimol/B4: 7.10371	Sterimol/L: 15.8854

Surface and Volume Properties
Accessible surface: 595.832	Positive charged surface: 314.074	Negative charged surface: 281.758	Volume: 321.875
Hydrophobic surface: 463.253	Hydrophilic surface: 132.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00734022
CHEMBRIDGE-ZINC02881303