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MMsINC code: MMs03876623

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(C)=C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C20H19NO4/c1-14(2)13-25-17-10-8-15(9-11-17)12-18(20(23)24)21-19(22)16-6-4-3-5-7-16/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)=133.171 kcal/mol

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

Topological Properties
Globularity: 0.0343118	Sterimol/B1: 3.20618	Sterimol/B2: 3.43451	Sterimol/B3: 6.20929
Sterimol/B4: 6.65101	Sterimol/L: 15.7267

Surface and Volume Properties
Accessible surface: 609.54	Positive charged surface: 333.994	Negative charged surface: 275.546	Volume: 328.5
Hydrophobic surface: 442.98	Hydrophilic surface: 166.56

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

MMs03876624
PUBCHEM-ZINC06856522