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MMsINC code: MMs02818492

Type: Neutral
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/h2-10,12,21H,11H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4073 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.90124	SlogP: 3.4362	Reactive groups: 1

Topological Properties
Globularity: 0.00402954	Sterimol/B1: 2.33012	Sterimol/B2: 2.55089	Sterimol/B3: 2.65695
Sterimol/B4: 6.4494	Sterimol/L: 18.8979

Surface and Volume Properties
Accessible surface: 553.642	Positive charged surface: 332.738	Negative charged surface: 220.904	Volume: 285.375
Hydrophobic surface: 461.693	Hydrophilic surface: 91.949

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

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Ions/Tautomers related molecules

MMs02818494
PUBCHEM-ZINC01672358