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MMsINC code: MMs02818494

Type: Tautomer
Formula: C₁₈H₁₆O₄

SMILES:

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

InChI:

InChI=1/C18H16O4/c1-22-16-9-7-14(8-10-16)18(21)12-15(19)11-17(20)13-5-3-2-4-6-13/h2-10,12,19H,11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.349 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.90124	SlogP: 3.5928	Reactive groups: 1

Topological Properties
Globularity: 0.0486304	Sterimol/B1: 3.77218	Sterimol/B2: 3.77257	Sterimol/B3: 3.7801
Sterimol/B4: 6.22535	Sterimol/L: 17.4935

Surface and Volume Properties
Accessible surface: 545.089	Positive charged surface: 321.445	Negative charged surface: 223.643	Volume: 285.875
Hydrophobic surface: 449.984	Hydrophilic surface: 95.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02818492
PUBCHEM-ZINC01672358