MMsINC Database Search


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MMsINC code: MMs02091546

Type: Neutral
Formula: C₂₁H₂₂O₉

SMILES:

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

InChI:

InChI=1/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.706 kcal/mol

Physical Properties
Molecular Weight: 418.398 g/mol	logS: -4.48882	SlogP: 3.06	Reactive groups: 1

Topological Properties
Globularity: 0.0306317	Sterimol/B1: 2.28492	Sterimol/B2: 2.49244	Sterimol/B3: 4.1015
Sterimol/B4: 9.01062	Sterimol/L: 18.1319

Surface and Volume Properties
Accessible surface: 650.172	Positive charged surface: 535.57	Negative charged surface: 114.602	Volume: 375.75
Hydrophobic surface: 536.212	Hydrophilic surface: 113.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.