MMsINC Database Search


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MMsINC code: MMs03084806

Type: Neutral
Formula: C₂₀H₂₀O₉

SMILES:

O1C2(c3c(OC1(c1c(cc(OC)c(O)c1O)C2=O)C)c(O)c(OC)cc3CO)C

InChI:

InChI=1/C20H20O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-6,21-24H,7H2,1-4H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.464 kcal/mol

Physical Properties
Molecular Weight: 404.371 g/mol	logS: -3.41826	SlogP: 2.8957	Reactive groups: 0

Topological Properties
Globularity: 0.34701	Sterimol/B1: 2.41293	Sterimol/B2: 3.90322	Sterimol/B3: 5.94989
Sterimol/B4: 7.83555	Sterimol/L: 13.8518

Surface and Volume Properties
Accessible surface: 589.084	Positive charged surface: 430.048	Negative charged surface: 159.036	Volume: 340.75
Hydrophobic surface: 334.471	Hydrophilic surface: 254.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.