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MMsINC code: MMs03876118

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C19H17NO4/c1-2-11-24-16-10-6-7-14(12-16)13-17(19(22)23)20-18(21)15-8-4-3-5-9-15/h2-10,12-13H,1,11H2,(H,20,21)(H,22,23)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.368 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.41273	SlogP: 3.1069	Reactive groups: 0

Topological Properties
Globularity: 0.107451	Sterimol/B1: 2.18447	Sterimol/B2: 5.20778	Sterimol/B3: 6.41627
Sterimol/B4: 6.86985	Sterimol/L: 14.9292

Surface and Volume Properties
Accessible surface: 566.767	Positive charged surface: 306.623	Negative charged surface: 260.144	Volume: 311.75
Hydrophobic surface: 385.094	Hydrophilic surface: 181.673

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

MMs03876119
PUBCHEM-ZINC06856088