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MMsINC code: MMs02386429

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

Oc1ccc(cc1C)/C(=C/1\C=C(C)C(=O)C=C\1)/c1ccccc1C(O)=O

InChI:

InChI=1/C22H18O4/c1-13-11-15(7-9-19(13)23)21(16-8-10-20(24)14(2)12-16)17-5-3-4-6-18(17)22(25)26/h3-12,23H,1-2H3,(H,25,26)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.874 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.24149	SlogP: 4.10321	Reactive groups: 1

Topological Properties
Globularity: 0.249124	Sterimol/B1: 3.85604	Sterimol/B2: 4.88209	Sterimol/B3: 5.50328
Sterimol/B4: 7.6055	Sterimol/L: 13.7154

Surface and Volume Properties
Accessible surface: 581.481	Positive charged surface: 331.894	Negative charged surface: 246.827	Volume: 332.625
Hydrophobic surface: 430.984	Hydrophilic surface: 150.497

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

MMs02386430
NCID-ZINC04416669