MMsINC Database Search


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MMsINC code: MMs00700351

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc(OCC=C)cc2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H20O6/c1-5-8-26-14-6-7-17-15(11-14)16(22)12-18(27-17)13-9-19(23-2)21(25-4)20(10-13)24-3/h5-7,9-12H,1,8H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.485 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.24624	SlogP: 3.8934	Reactive groups: 1

Topological Properties
Globularity: 0.0141744	Sterimol/B1: 2.35721	Sterimol/B2: 2.4889	Sterimol/B3: 3.43613
Sterimol/B4: 9.06585	Sterimol/L: 20.5851

Surface and Volume Properties
Accessible surface: 656.019	Positive charged surface: 456.985	Negative charged surface: 199.034	Volume: 347.875
Hydrophobic surface: 523.416	Hydrophilic surface: 132.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.