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MMsINC code: MMs01877661

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C20H18O5/c1-12-5-3-4-6-14(12)11-24-15-7-8-16-13(2)17(10-19(21)22)20(23)25-18(16)9-15/h3-9H,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6312 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.28095	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.019231	Sterimol/B1: 2.0013	Sterimol/B2: 2.75729	Sterimol/B3: 3.43944
Sterimol/B4: 6.76158	Sterimol/L: 18.8917

Surface and Volume Properties
Accessible surface: 581.496	Positive charged surface: 326.277	Negative charged surface: 255.219	Volume: 315.75
Hydrophobic surface: 436.837	Hydrophilic surface: 144.659

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

MMs01877662
IBS-ZINC04046364