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MMsINC code: MMs00069903

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-18(12-25-14-6-2-1-3-7-14)21-17(19(23)24)10-13-11-20-16-9-5-4-8-15(13)16/h1-9,11,17,20H,10,12H2,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6093 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.72294	SlogP: 2.35877	Reactive groups: 0

Topological Properties
Globularity: 0.106293	Sterimol/B1: 3.63692	Sterimol/B2: 3.74109	Sterimol/B3: 5.72154
Sterimol/B4: 7.05645	Sterimol/L: 14.8741

Surface and Volume Properties
Accessible surface: 593.215	Positive charged surface: 334.713	Negative charged surface: 255.912	Volume: 317.75
Hydrophobic surface: 420.518	Hydrophilic surface: 172.697

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00069904
ASINEX-ZINC00075133