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MMsINC code: MMs03442873

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)N\N=C(\CCC(O)=O)/c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-25-16-9-7-14(8-10-16)13-18(22)21-20-17(11-12-19(23)24)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,22)(H,23,24)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.376 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.70848	SlogP: 2.62297	Reactive groups: 0

Topological Properties
Globularity: 0.0620239	Sterimol/B1: 2.64645	Sterimol/B2: 4.39763	Sterimol/B3: 4.86912
Sterimol/B4: 6.96387	Sterimol/L: 18.2015

Surface and Volume Properties
Accessible surface: 631.998	Positive charged surface: 397.424	Negative charged surface: 234.575	Volume: 327.375
Hydrophobic surface: 470.616	Hydrophilic surface: 161.382

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03442874
PUBCHEM-ZINC05916977