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MMsINC code: MMs03876638

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C20H19NO4/c1-14(2)13-25-18-11-7-6-10-16(18)12-17(20(23)24)21-19(22)15-8-4-3-5-9-15/h3-12H,1,13H2,2H3,(H,21,22)(H,23,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.323 kcal/mol

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

Topological Properties
Globularity: 0.0349506	Sterimol/B1: 3.21398	Sterimol/B2: 3.23554	Sterimol/B3: 4.90401
Sterimol/B4: 6.94587	Sterimol/L: 17.5779

Surface and Volume Properties
Accessible surface: 595.204	Positive charged surface: 324.45	Negative charged surface: 270.755	Volume: 329.375
Hydrophobic surface: 429.552	Hydrophilic surface: 165.652

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

MMs03876639
PUBCHEM-ZINC06856532