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MMsINC code: MMs00831508

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4394 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -4.04984	SlogP: 2.45977	Reactive groups: 0

Topological Properties
Globularity: 0.129331	Sterimol/B1: 3.15379	Sterimol/B2: 4.48687	Sterimol/B3: 4.5007
Sterimol/B4: 6.90732	Sterimol/L: 14.571

Surface and Volume Properties
Accessible surface: 544.338	Positive charged surface: 287.083	Negative charged surface: 254.207	Volume: 301.75
Hydrophobic surface: 367.177	Hydrophilic surface: 177.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00831509
CHEMDIV-ZINC00084617