MMsINC Database Search


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MMsINC code: MMs02264033

Type: Neutral
Formula: C₂₁H₂₂O₁₀

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(OC)c(OC)c1)c(O)c(OC)c(O)c2OC

InChI:

InChI=1/C21H22O10/c1-25-10-7-9(8-11(26-2)17(10)27-3)16-20(29-5)14(23)12-13(22)19(28-4)15(24)21(30-6)18(12)31-16/h7-8,22,24H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.811 kcal/mol

Physical Properties
Molecular Weight: 434.397 g/mol	logS: -4.1629	SlogP: 2.7311	Reactive groups: 1

Topological Properties
Globularity: 0.10535	Sterimol/B1: 2.14755	Sterimol/B2: 2.25668	Sterimol/B3: 6.14736
Sterimol/B4: 8.99964	Sterimol/L: 18.0633

Surface and Volume Properties
Accessible surface: 673.815	Positive charged surface: 571.721	Negative charged surface: 102.094	Volume: 385.5
Hydrophobic surface: 531.691	Hydrophilic surface: 142.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 9	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.