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MMsINC code: MMs01316679

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)-c1nn(cc1\C=C\C(O)=O)-c1ccccc1

InChI:

InChI=1/C20H16N2O4/c23-19(24)9-7-15-13-22(16-4-2-1-3-5-16)21-20(15)14-6-8-17-18(12-14)26-11-10-25-17/h1-9,12-13H,10-11H2,(H,23,24)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4312 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.65879	SlogP: 3.4083	Reactive groups: 0

Topological Properties
Globularity: 0.0195539	Sterimol/B1: 2.86473	Sterimol/B2: 3.06626	Sterimol/B3: 3.1475
Sterimol/B4: 11.0524	Sterimol/L: 16.9331

Surface and Volume Properties
Accessible surface: 606.557	Positive charged surface: 340.184	Negative charged surface: 266.373	Volume: 323.25
Hydrophobic surface: 456.398	Hydrophilic surface: 150.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01316680
ENAMINE-ZINC03226930