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MMsINC code: MMs00618917

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H16N2O4/c22-19(23)13-11-16-10-12-18(14-4-2-1-3-5-14)20(16)15-6-8-17(9-7-15)21(24)25/h1-10,12H,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8965 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.79709	SlogP: 4.06967	Reactive groups: 0

Topological Properties
Globularity: 0.0952761	Sterimol/B1: 2.38708	Sterimol/B2: 4.23173	Sterimol/B3: 5.07115
Sterimol/B4: 7.47479	Sterimol/L: 15.2947

Surface and Volume Properties
Accessible surface: 555.505	Positive charged surface: 272.88	Negative charged surface: 282.625	Volume: 310.375
Hydrophobic surface: 370.225	Hydrophilic surface: 185.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00618918
CHEMBRIDGE-ZINC00451476