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MMsINC code: MMs01316680

Type: Ionized
Formula: C₂₀H₁₅N₂O₄-

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)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.442 kcal/mol

Physical Properties
Molecular Weight: 347.35 g/mol	logS: -4.91924	SlogP: 2.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0358256	Sterimol/B1: 2.99446	Sterimol/B2: 3.11653	Sterimol/B3: 3.57371
Sterimol/B4: 10.7461	Sterimol/L: 16.7539

Surface and Volume Properties
Accessible surface: 608.222	Positive charged surface: 326.687	Negative charged surface: 281.535	Volume: 323.125
Hydrophobic surface: 445.037	Hydrophilic surface: 163.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01316679
ENAMINE-ZINC03226930