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MMsINC code: MMs01333269

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1\C=C(\C(=O)Nc1cc(ccc1)C(O)=O)/C#N

InChI:

InChI=1/C19H16N2O4/c1-2-25-17-9-4-3-6-13(17)10-15(12-20)18(22)21-16-8-5-7-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1396 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.59464	SlogP: 3.32918	Reactive groups: 0

Topological Properties
Globularity: 0.0660914	Sterimol/B1: 2.06196	Sterimol/B2: 3.02589	Sterimol/B3: 5.07346
Sterimol/B4: 8.7457	Sterimol/L: 16.3945

Surface and Volume Properties
Accessible surface: 606.566	Positive charged surface: 349.929	Negative charged surface: 256.636	Volume: 315.125
Hydrophobic surface: 390.493	Hydrophilic surface: 216.073

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

MMs01333270
ENAMINE-ZINC03255520