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MMsINC code: MMs03876123

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C19H17NO4/c1-2-12-24-17-11-7-6-10-15(17)13-16(19(22)23)20-18(21)14-8-4-3-5-9-14/h2-11,13H,1,12H2,(H,20,21)(H,22,23)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.431 kcal/mol

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

Topological Properties
Globularity: 0.0399314	Sterimol/B1: 2.93064	Sterimol/B2: 3.53422	Sterimol/B3: 5.42793
Sterimol/B4: 6.41252	Sterimol/L: 17.3571

Surface and Volume Properties
Accessible surface: 582.352	Positive charged surface: 316.202	Negative charged surface: 266.15	Volume: 313
Hydrophobic surface: 397.833	Hydrophilic surface: 184.519

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

MMs03876124
PUBCHEM-ZINC06856090