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MMsINC code: MMs01979780

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1c2c(C(C)=C(CC(O)=O)C1=O)c(OCC(C)=C)cc(OCC(C)=C)c2

InChI:

InChI=1/C20H22O6/c1-11(2)9-24-14-6-16(25-10-12(3)4)19-13(5)15(8-18(21)22)20(23)26-17(19)7-14/h6-7H,1,3,8-10H2,2,4-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.973 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -4.11587	SlogP: 3.7636	Reactive groups: 0

Topological Properties
Globularity: 0.0308953	Sterimol/B1: 2.37469	Sterimol/B2: 3.86142	Sterimol/B3: 6.27415
Sterimol/B4: 7.38012	Sterimol/L: 16.3852

Surface and Volume Properties
Accessible surface: 619.788	Positive charged surface: 381.239	Negative charged surface: 238.549	Volume: 341.125
Hydrophobic surface: 398.691	Hydrophilic surface: 221.097

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

MMs01979781
IFLAB-ZINC00646810