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MMsINC code: MMs01809061

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C20H18O6/c1-12-16-8-7-15(25-11-13-3-5-14(24-2)6-4-13)9-18(16)26-20(23)17(12)10-19(21)22/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)=98.5033 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.85741	SlogP: 3.7078	Reactive groups: 0

Topological Properties
Globularity: 0.0372983	Sterimol/B1: 2.18445	Sterimol/B2: 2.85903	Sterimol/B3: 4.56953
Sterimol/B4: 6.49997	Sterimol/L: 21.0208

Surface and Volume Properties
Accessible surface: 609.436	Positive charged surface: 376.457	Negative charged surface: 232.979	Volume: 326.25
Hydrophobic surface: 445.139	Hydrophilic surface: 164.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01809062
IBS-ZINC02227503