MMsINC Database Search


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MMsINC code: MMs02188042

Type: Neutral
Formula: C₂₂H₂₂O₁₀

SMILES:

O1c2c(C(=O)C(c3cc(OC)c(OC)c(OC)c3)=C1C(OCC)=O)c(O)cc(O)c2OC

InChI:

InChI=1/C22H22O10/c1-6-31-22(26)21-15(10-7-13(27-2)19(30-5)14(8-10)28-3)17(25)16-11(23)9-12(24)18(29-4)20(16)32-21/h7-9,23-24H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.559 kcal/mol

Physical Properties
Molecular Weight: 446.408 g/mol	logS: -4.77108	SlogP: 2.6817	Reactive groups: 1

Topological Properties
Globularity: 0.168136	Sterimol/B1: 2.42669	Sterimol/B2: 4.48892	Sterimol/B3: 5.70787
Sterimol/B4: 11.332	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 709.893	Positive charged surface: 566.972	Negative charged surface: 142.921	Volume: 392.5
Hydrophobic surface: 527.537	Hydrophilic surface: 182.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.