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MMsINC code: MMs03876633

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(C)=C)c1cc(ccc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C20H19NO4/c1-14(2)13-25-17-10-6-7-15(11-17)12-18(20(23)24)21-19(22)16-8-4-3-5-9-16/h3-12H,1,13H2,2H3,(H,21,22)(H,23,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.907 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.42968	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.085799	Sterimol/B1: 2.8553	Sterimol/B2: 4.50968	Sterimol/B3: 5.95225
Sterimol/B4: 7.43587	Sterimol/L: 15.3407

Surface and Volume Properties
Accessible surface: 583.46	Positive charged surface: 332.956	Negative charged surface: 250.504	Volume: 327.375
Hydrophobic surface: 432.677	Hydrophilic surface: 150.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03876634
PUBCHEM-ZINC06856529