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MMsINC code: MMs02971580

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccccc1C(OCC\C=C\CC)=O

InChI:

InChI=1/C19H19NO4/c1-2-3-4-7-13-23-19(22)16-10-5-6-11-17(16)24-18(21)15-9-8-12-20-14-15/h3-6,8-12,14H,2,7,13H2,1H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4643 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.15975	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.056181	Sterimol/B1: 2.46367	Sterimol/B2: 4.67691	Sterimol/B3: 5.70694
Sterimol/B4: 8.26003	Sterimol/L: 15.3009

Surface and Volume Properties
Accessible surface: 630.941	Positive charged surface: 424.964	Negative charged surface: 205.977	Volume: 321
Hydrophobic surface: 525.916	Hydrophilic surface: 105.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.